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force_fields_ext.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> Subroutine input_torsions changed (DG) 05-Dec-2000
11!> Output formats changed (DG) 05-Dec-2000
12!> JGH (26-01-2002) : force field parameters stored in tables, not in
13!> matrices. Input changed to have parameters labeled by the position
14!> and not atom pairs (triples etc)
15!> Teo (11.2005) : Moved all information on force field pair_potential to
16!> a much lighter memory structure
17!> Teo 09.2006 : Split all routines force_field I/O in a separate file
18!> 10.2008 Teodoro Laino [tlaino] : splitted from force_fields_input in order
19!> to collect in a unique module only the functions to read external FF
20!> \author CJM
21! **************************************************************************************************
22MODULE force_fields_ext
23 USE cp_log_handling, ONLY: cp_get_default_logger,&
24 cp_logger_type
25 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
26 cp_print_key_unit_nr
27 USE cp_parser_methods, ONLY: parser_get_next_line,&
28 parser_get_object,&
29 parser_search_string,&
30 parser_test_next_token
31 USE cp_parser_types, ONLY: cp_parser_type,&
32 parser_create,&
33 parser_release
34 USE cp_units, ONLY: cp_unit_to_cp2k
35 USE force_field_kind_types, ONLY: do_ff_g96
36 USE force_field_types, ONLY: amber_info_type,&
37 charmm_info_type,&
38 force_field_type,&
39 gromos_info_type
40 USE input_section_types, ONLY: section_vals_type
41 USE kinds, ONLY: default_string_length,&
42 dp
43 USE memory_utilities, ONLY: reallocate
44 USE message_passing, ONLY: mp_para_env_type
45 USE particle_types, ONLY: particle_type
46 USE string_utilities, ONLY: uppercase
47 USE topology_amber, ONLY: rdparm_amber_8
48#include "./base/base_uses.f90"
49
50 IMPLICIT NONE
51
52 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_fields_ext'
53
54 PRIVATE
55 PUBLIC :: read_force_field_charmm, &
56 read_force_field_amber, &
57 read_force_field_gromos
58
59CONTAINS
60
61! **************************************************************************************************
62!> \brief Reads the GROMOS force_field
63!> \param ff_type ...
64!> \param para_env ...
65!> \param mm_section ...
66!> \author ikuo
67! **************************************************************************************************
68 SUBROUTINE read_force_field_gromos(ff_type, para_env, mm_section)
69
70 TYPE(force_field_type), INTENT(INOUT) :: ff_type
71 TYPE(mp_para_env_type), POINTER :: para_env
72 TYPE(section_vals_type), POINTER :: mm_section
73
74 CHARACTER(len=*), PARAMETER :: routinen = 'read_force_field_gromos'
75 REAL(kind=dp), PARAMETER :: ekt = 2.5_dp
76
77 CHARACTER(LEN=default_string_length) :: label
78 CHARACTER(LEN=default_string_length), &
79 DIMENSION(21) :: avail_section
80 CHARACTER(LEN=default_string_length), POINTER :: namearray(:)
81 INTEGER :: handle, iatom, icon, itemp, itype, iw, &
82 jatom, ncon, ntype, offset
83 LOGICAL :: found
84 REAL(kind=dp) :: cosphi0, cost2, csq, sdet
85 TYPE(cp_logger_type), POINTER :: logger
86 TYPE(cp_parser_type) :: parser
87 TYPE(gromos_info_type), POINTER :: gro_info
88
89 CALL timeset(routinen, handle)
90 NULLIFY (logger)
91 logger => cp_get_default_logger()
92 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
93 extension=".mmLog")
94
95 avail_section(1) = "TITLE"
96 avail_section(2) = "TOPPHYSCON"
97 avail_section(3) = "TOPVERSION"
98 avail_section(4) = "ATOMTYPENAME"
99 avail_section(5) = "RESNAME"
100 avail_section(6) = "SOLUTEATOM"
101 avail_section(7) = "BONDTYPE"
102 avail_section(8) = "BONDH"
103 avail_section(9) = "BOND"
104 avail_section(10) = "BONDANGLETYPE"
105 avail_section(11) = "BONDANGLEH"
106 avail_section(12) = "BONDANGLE"
107 avail_section(13) = "IMPDIHEDRALTYPE"
108 avail_section(14) = "IMPDIHEDRALH"
109 avail_section(15) = "IMPDIHEDRAL"
110 avail_section(16) = "DIHEDRALTYPE"
111 avail_section(17) = "DIHEDRALH"
112 avail_section(18) = "DIHEDRAL"
113 avail_section(19) = "LJPARAMETERS"
114 avail_section(20) = "SOLVENTATOM"
115 avail_section(21) = "SOLVENTCONSTR"
116
117 gro_info => ff_type%gro_info
118 gro_info%ff_gromos_type = ff_type%ff_type
119 NULLIFY (namearray)
120 ! ATOMTYPENAME SECTION
121 IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the ATOMTYPENAME section'
122 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
123 label = trim(avail_section(4))
124 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
125 IF (found) THEN
126 CALL parser_get_next_line(parser, 1)
127 CALL parser_get_object(parser, ntype)
128 CALL reallocate(namearray, 1, ntype)
129 DO itype = 1, ntype
130 CALL parser_get_next_line(parser, 1)
131 CALL parser_get_object(parser, namearray(itype), lower_to_upper=.true.)
132 IF (iw > 0) WRITE (iw, *) "GTOP_INFO| ", trim(namearray(itype))
133 END DO
134 END IF
135 CALL parser_release(parser)
136
137 ! SOLVENTCONSTR SECTION
138 IF (iw > 0) WRITE (iw, '(T2,A)') 'GROMOS_FF| Parsing the SOLVENTATOM section'
139 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
140
141 label = trim(avail_section(21))
142 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
143 IF (found) THEN
144 CALL parser_get_next_line(parser, 1)
145 CALL parser_get_object(parser, ncon)
146 CALL reallocate(gro_info%solvent_k, 1, ncon)
147 CALL reallocate(gro_info%solvent_r0, 1, ncon)
148 DO icon = 1, ncon
149 CALL parser_get_next_line(parser, 1)
150 CALL parser_get_object(parser, itemp)
151 CALL parser_get_object(parser, itemp)
152 CALL parser_get_object(parser, gro_info%solvent_r0(icon))
153 gro_info%solvent_k(icon) = 0.0_dp
154 END DO
155 END IF
156 CALL parser_release(parser)
157
158 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
159 ! BONDTYPE SECTION
160 IF (iw > 0) WRITE (iw, '(T2,A)') 'GROMOS_FF| Parsing the BONDTYPE section'
161 label = trim(avail_section(7))
162 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
163 IF (found) THEN
164 CALL parser_get_next_line(parser, 1)
165 CALL parser_get_object(parser, ntype)
166 CALL reallocate(gro_info%bond_k, 1, ntype)
167 CALL reallocate(gro_info%bond_r0, 1, ntype)
168 DO itype = 1, ntype
169 CALL parser_get_next_line(parser, 1)
170 CALL parser_get_object(parser, gro_info%bond_k(itype))
171 CALL parser_get_object(parser, gro_info%bond_r0(itype))
172 IF (ff_type%ff_type == do_ff_g96) THEN
173 gro_info%bond_k(itype) = cp_unit_to_cp2k(gro_info%bond_k(itype), "kjmol*nm^-4")
174 ELSE ! Assume its G87
175 gro_info%bond_k(itype) = (2.0_dp)*gro_info%bond_k(itype)*gro_info%bond_r0(itype)**2
176 gro_info%bond_k(itype) = cp_unit_to_cp2k(gro_info%bond_k(itype), "kjmol*nm^-2")
177 END IF
178 gro_info%bond_r0(itype) = cp_unit_to_cp2k(gro_info%bond_r0(itype), "nm")
179 IF (iw > 0) WRITE (iw, *) "GROMOS_FF| PUT BONDTYPE INFO HERE!!!!"
180 END DO
181 END IF
182
183 ! BONDANGLETYPE SECTION
184 IF (iw > 0) WRITE (iw, '(T2,A)') 'GROMOS_FF| Parsing the BONDANGLETYPE section'
185 label = trim(avail_section(10))
186 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
187 IF (found) THEN
188 CALL parser_get_next_line(parser, 1)
189 CALL parser_get_object(parser, ntype)
190 CALL reallocate(gro_info%bend_k, 1, ntype)
191 CALL reallocate(gro_info%bend_theta0, 1, ntype)
192 DO itype = 1, ntype
193 CALL parser_get_next_line(parser, 1)
194 CALL parser_get_object(parser, gro_info%bend_k(itype))
195 CALL parser_get_object(parser, gro_info%bend_theta0(itype))
196 gro_info%bend_theta0(itype) = cp_unit_to_cp2k(gro_info%bend_theta0(itype), "deg")
197 IF (ff_type%ff_type == do_ff_g96) THEN
198 gro_info%bend_theta0(itype) = cos(gro_info%bend_theta0(itype))
199 ELSE ! Assume its G87
200 cost2 = cos(gro_info%bend_theta0(itype))*cos(gro_info%bend_theta0(itype))
201 sdet = cost2*cost2 - (2.0_dp*cost2 - 1.0_dp)*(1.0_dp - ekt/gro_info%bend_k(itype))
202 csq = (cost2 - sqrt(sdet))/(2.0_dp*cost2 - 1.0_dp)
203 gro_info%bend_k(itype) = ekt/acos(csq)**2
204 END IF
205 gro_info%bend_k(itype) = cp_unit_to_cp2k(gro_info%bend_k(itype), "kjmol")
206 IF (iw > 0) WRITE (iw, *) "GROMOS_FF| PUT BONDANGLETYPE INFO HERE!!!!"
207 END DO
208 END IF
209
210 ! IMPDIHEDRALTYPE SECTION
211 IF (iw > 0) WRITE (iw, '(T2,A)') 'GROMOS_FF| Parsing the IMPDIHEDRALTYPE section'
212 label = trim(avail_section(13))
213 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
214 IF (found) THEN
215 CALL parser_get_next_line(parser, 1)
216 CALL parser_get_object(parser, ntype)
217 CALL reallocate(gro_info%impr_k, 1, ntype)
218 CALL reallocate(gro_info%impr_phi0, 1, ntype)
219 DO itype = 1, ntype
220 CALL parser_get_next_line(parser, 1)
221 CALL parser_get_object(parser, gro_info%impr_k(itype))
222 CALL parser_get_object(parser, gro_info%impr_phi0(itype))
223 gro_info%impr_phi0(itype) = cp_unit_to_cp2k(gro_info%impr_phi0(itype), "deg")
224 gro_info%impr_k(itype) = cp_unit_to_cp2k(gro_info%impr_k(itype), "kjmol*deg^-2")
225 IF (iw > 0) WRITE (iw, *) "GROMOS_FF| PUT IMPDIHEDRALTYPE INFO HERE!!!!"
226 END DO
227 END IF
228
229 ! DIHEDRALTYPE SECTION
230 IF (iw > 0) WRITE (iw, '(T2,A)') 'GROMOS_FF| Parsing the DIHEDRALTYPE section'
231 label = trim(avail_section(16))
232 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
233 IF (found) THEN
234 CALL parser_get_next_line(parser, 1)
235 CALL parser_get_object(parser, ntype)
236 CALL reallocate(gro_info%torsion_k, 1, ntype)
237 CALL reallocate(gro_info%torsion_m, 1, ntype)
238 CALL reallocate(gro_info%torsion_phi0, 1, ntype)
239 DO itype = 1, ntype
240 CALL parser_get_next_line(parser, 1)
241 CALL parser_get_object(parser, gro_info%torsion_k(itype))
242 CALL parser_get_object(parser, cosphi0)
243 CALL parser_get_object(parser, gro_info%torsion_m(itype))
244 gro_info%torsion_phi0(itype) = acos(cosphi0)
245 gro_info%torsion_k(itype) = cp_unit_to_cp2k(gro_info%torsion_k(itype), "kjmol")
246 IF (iw > 0) WRITE (iw, *) "GROMOS_FF| PUT DIHEDRALTYPE INFO HERE!!!!"
247 END DO
248 END IF
249
250 CALL parser_release(parser)
251
252 ! LJPARAMETERS SECTION
253 IF (iw > 0) WRITE (iw, '(T2,A)') 'GROMOS_FF| Parsing the LJPARAMETERS section'
254 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
255 label = trim(avail_section(19))
256 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
257 IF (found) THEN
258 CALL parser_get_next_line(parser, 1)
259 CALL parser_get_object(parser, ntype)
260 offset = 0
261 IF (ASSOCIATED(gro_info%nonbond_a)) offset = SIZE(gro_info%nonbond_a)
262 ntype = SIZE(namearray)
263 CALL reallocate(gro_info%nonbond_a, 1, ntype)
264 CALL reallocate(gro_info%nonbond_a_14, 1, ntype)
265 CALL reallocate(gro_info%nonbond_c6, 1, ntype, 1, ntype)
266 CALL reallocate(gro_info%nonbond_c12, 1, ntype, 1, ntype)
267 CALL reallocate(gro_info%nonbond_c6_14, 1, ntype, 1, ntype)
268 CALL reallocate(gro_info%nonbond_c12_14, 1, ntype, 1, ntype)
269
270 gro_info%nonbond_c12 = 0._dp
271 gro_info%nonbond_c6 = 0._dp
272 gro_info%nonbond_c12_14 = 0._dp
273 gro_info%nonbond_c6_14 = 0._dp
274
275 DO itype = 1, ntype*(ntype + 1)/2
276 CALL parser_get_next_line(parser, 1)
277 CALL parser_get_object(parser, iatom)
278 CALL parser_get_object(parser, jatom)
279 IF (iatom == jatom) THEN
280 gro_info%nonbond_a(iatom) = namearray(iatom)
281 gro_info%nonbond_a_14(iatom) = namearray(iatom)
282 END IF
283 CALL parser_get_object(parser, gro_info%nonbond_c12(iatom, jatom))
284 CALL parser_get_object(parser, gro_info%nonbond_c6(iatom, jatom))
285 CALL parser_get_object(parser, gro_info%nonbond_c12_14(iatom, jatom))
286 CALL parser_get_object(parser, gro_info%nonbond_c6_14(iatom, jatom))
287 gro_info%nonbond_c6(iatom, jatom) = cp_unit_to_cp2k(gro_info%nonbond_c6(iatom, jatom), "kjmol*nm^6")
288 gro_info%nonbond_c12(iatom, jatom) = cp_unit_to_cp2k(gro_info%nonbond_c12(iatom, jatom), "kjmol*nm^12")
289 gro_info%nonbond_c6_14(iatom, jatom) = cp_unit_to_cp2k(gro_info%nonbond_c6_14(iatom, jatom), "kjmol*nm^6")
290 gro_info%nonbond_c12_14(iatom, jatom) = cp_unit_to_cp2k(gro_info%nonbond_c12_14(iatom, jatom), "kjmol*nm^12")
291
292 gro_info%nonbond_c6_14(jatom, iatom) = gro_info%nonbond_c6_14(iatom, jatom)
293 gro_info%nonbond_c12_14(jatom, iatom) = gro_info%nonbond_c12_14(iatom, jatom)
294 gro_info%nonbond_c6(jatom, iatom) = gro_info%nonbond_c6(iatom, jatom)
295 gro_info%nonbond_c12(jatom, iatom) = gro_info%nonbond_c12(iatom, jatom)
296 IF (iw > 0) WRITE (iw, *) "GROMOS_FF| PUT LJPARAMETERS INFO HERE!!!!"
297 END DO
298 END IF
299 CALL parser_release(parser)
300
301 CALL cp_print_key_finished_output(iw, logger, mm_section, &
302 "PRINT%FF_INFO")
303 CALL timestop(handle)
304
305 DEALLOCATE (namearray)
306 END SUBROUTINE read_force_field_gromos
307
308! **************************************************************************************************
309!> \brief Reads the charmm force_field
310!> \param ff_type ...
311!> \param para_env ...
312!> \param mm_section ...
313!> \author ikuo
314! **************************************************************************************************
315 SUBROUTINE read_force_field_charmm(ff_type, para_env, mm_section)
316
317 TYPE(force_field_type), INTENT(INOUT) :: ff_type
318 TYPE(mp_para_env_type), POINTER :: para_env
319 TYPE(section_vals_type), POINTER :: mm_section
320
321 CHARACTER(len=*), PARAMETER :: routinen = 'read_force_field_charmm'
322
323 CHARACTER(LEN=default_string_length) :: label, string, string2, string3, string4
324 CHARACTER(LEN=default_string_length), DIMENSION(1) :: bond_section
325 CHARACTER(LEN=default_string_length), DIMENSION(2) :: angl_section, impr_section, &
326 nbon_section, thet_section
327 CHARACTER(LEN=default_string_length), &
328 DIMENSION(20) :: avail_section
329 INTEGER :: dummy, handle, ilab, iw, nbend, nbond, &
330 nimpr, nnonbond, nonfo, ntorsion, nub
331 LOGICAL :: found
332 TYPE(charmm_info_type), POINTER :: chm_info
333 TYPE(cp_logger_type), POINTER :: logger
334 TYPE(cp_parser_type) :: parser
335
336 CALL timeset(routinen, handle)
337 NULLIFY (logger)
338 logger => cp_get_default_logger()
339 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
340 extension=".mmLog")
341
342 avail_section(1) = "BOND"; bond_section(1) = avail_section(1)
343 avail_section(11) = "BONDS"
344 avail_section(2) = "ANGL"; angl_section(1) = avail_section(2)
345 avail_section(3) = "THETA"; angl_section(2) = avail_section(3)
346 avail_section(12) = "THETAS"
347 avail_section(13) = "ANGLE"
348 avail_section(14) = "ANGLES"
349 avail_section(4) = "DIHEDRAL"; thet_section(1) = avail_section(4)
350 avail_section(15) = "DIHEDRALS"
351 avail_section(5) = "PHI"; thet_section(2) = avail_section(5)
352 avail_section(6) = "IMPROPER"; impr_section(1) = avail_section(6)
353 avail_section(20) = "IMPROPERS"
354 avail_section(7) = "IMPH"; impr_section(2) = avail_section(7)
355 avail_section(16) = "IMPHI"
356 avail_section(8) = "NONBONDED"; nbon_section(1) = avail_section(8)
357 avail_section(9) = "NBOND"; nbon_section(2) = avail_section(9)
358 avail_section(10) = "HBOND"
359 avail_section(17) = "NBFIX"
360 avail_section(18) = "CMAP"
361 avail_section(19) = "END"
362
363 chm_info => ff_type%chm_info
364 !-----------------------------------------------------------------------------
365 !-----------------------------------------------------------------------------
366 ! 1. Read in all the Bonds info from the param file here
367 ! Vbond = Kb(b-b0)^2
368 ! UNITS for Kb: [(kcal/mol)/(A^2)] to [Eh/(AU^2)]
369 !-----------------------------------------------------------------------------
370 nbond = 0
371 DO ilab = 1, SIZE(bond_section)
372 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
373 label = trim(bond_section(ilab))
374 DO
375 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
376 IF (found) THEN
377 CALL parser_get_object(parser, string)
378 IF (index(string, trim(label)) /= 1) cycle
379 CALL charmm_get_next_line(parser, 1)
380 DO
381 CALL parser_get_object(parser, string)
382 CALL uppercase(string)
383 IF (any(string == avail_section)) EXIT
384 CALL parser_get_object(parser, string2)
385 CALL uppercase(string2)
386 nbond = nbond + 1
387 CALL reallocate(chm_info%bond_a, 1, nbond)
388 CALL reallocate(chm_info%bond_b, 1, nbond)
389 CALL reallocate(chm_info%bond_k, 1, nbond)
390 CALL reallocate(chm_info%bond_r0, 1, nbond)
391 chm_info%bond_a(nbond) = string
392 chm_info%bond_b(nbond) = string2
393 CALL parser_get_object(parser, chm_info%bond_k(nbond))
394 CALL parser_get_object(parser, chm_info%bond_r0(nbond))
395 IF (iw > 0) WRITE (iw, *) " CHM BOND ", nbond, &
396 trim(chm_info%bond_a(nbond)), " ", &
397 trim(chm_info%bond_b(nbond)), " ", &
398 chm_info%bond_k(nbond), &
399 chm_info%bond_r0(nbond)
400 ! Do some units conversion into internal atomic units
401 chm_info%bond_r0(nbond) = cp_unit_to_cp2k(chm_info%bond_r0(nbond), "angstrom")
402 chm_info%bond_k(nbond) = cp_unit_to_cp2k(chm_info%bond_k(nbond), "kcalmol*angstrom^-2")
403 CALL charmm_get_next_line(parser, 1)
404 END DO
405 ELSE
406 EXIT
407 END IF
408 END DO
409 CALL parser_release(parser)
410 END DO
411 !-----------------------------------------------------------------------------
412 !-----------------------------------------------------------------------------
413 ! 2. Read in all the Bends and UB info from the param file here
414 ! Vangle = Ktheta(theta-theta0)^2
415 ! UNITS for Ktheta: [(kcal/mol)/(rad^2)] to [Eh/(rad^2)]
416 ! FACTOR of "2" rolled into Ktheta
417 ! Vub = Kub(S-S0)^2
418 ! UNITS for Kub: [(kcal/mol)/(A^2)] to [Eh/(AU^2)]
419 !-----------------------------------------------------------------------------
420 nbend = 0
421 nub = 0
422 DO ilab = 1, SIZE(angl_section)
423 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
424 label = trim(angl_section(ilab))
425 DO
426 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
427 IF (found) THEN
428 CALL parser_get_object(parser, string)
429 IF (index(string, trim(label)) /= 1) cycle
430 CALL charmm_get_next_line(parser, 1)
431 DO
432 CALL parser_get_object(parser, string)
433 CALL uppercase(string)
434 IF (any(string == avail_section)) EXIT
435 CALL parser_get_object(parser, string2)
436 CALL parser_get_object(parser, string3)
437 CALL uppercase(string2)
438 CALL uppercase(string3)
439 nbend = nbend + 1
440 CALL reallocate(chm_info%bend_a, 1, nbend)
441 CALL reallocate(chm_info%bend_b, 1, nbend)
442 CALL reallocate(chm_info%bend_c, 1, nbend)
443 CALL reallocate(chm_info%bend_k, 1, nbend)
444 CALL reallocate(chm_info%bend_theta0, 1, nbend)
445 chm_info%bend_a(nbend) = string
446 chm_info%bend_b(nbend) = string2
447 chm_info%bend_c(nbend) = string3
448 CALL parser_get_object(parser, chm_info%bend_k(nbend))
449 CALL parser_get_object(parser, chm_info%bend_theta0(nbend))
450 IF (iw > 0) WRITE (iw, *) " CHM BEND ", nbend, &
451 trim(chm_info%bend_a(nbend)), " ", &
452 trim(chm_info%bend_b(nbend)), " ", &
453 trim(chm_info%bend_c(nbend)), " ", &
454 chm_info%bend_k(nbend), &
455 chm_info%bend_theta0(nbend)
456 ! Do some units conversion into internal atomic units
457 chm_info%bend_theta0(nbend) = cp_unit_to_cp2k(chm_info%bend_theta0(nbend), "deg")
458 chm_info%bend_k(nbend) = cp_unit_to_cp2k(chm_info%bend_k(nbend), "kcalmol*rad^-2")
459 IF (parser_test_next_token(parser) == "FLT") THEN
460 nub = nub + 1
461 CALL reallocate(chm_info%ub_a, 1, nub)
462 CALL reallocate(chm_info%ub_b, 1, nub)
463 CALL reallocate(chm_info%ub_c, 1, nub)
464 CALL reallocate(chm_info%ub_k, 1, nub)
465 CALL reallocate(chm_info%ub_r0, 1, nub)
466 chm_info%ub_a(nub) = string
467 chm_info%ub_b(nub) = string2
468 chm_info%ub_c(nub) = string3
469 CALL parser_get_object(parser, chm_info%ub_k(nub))
470 CALL parser_get_object(parser, chm_info%ub_r0(nub))
471 IF (iw > 0) WRITE (iw, *) " CHM UB ", nub, &
472 trim(chm_info%ub_a(nub)), " ", &
473 trim(chm_info%ub_b(nub)), " ", &
474 trim(chm_info%ub_c(nub)), " ", &
475 chm_info%ub_k(nub), &
476 chm_info%ub_r0(nub)
477 ! Do some units conversion into internal atomic units
478 chm_info%ub_r0(nub) = cp_unit_to_cp2k(chm_info%ub_r0(nub), "angstrom")
479 chm_info%ub_k(nub) = cp_unit_to_cp2k(chm_info%ub_k(nub), "kcalmol*angstrom^-2")
480 END IF
481 CALL charmm_get_next_line(parser, 1)
482 END DO
483 ELSE
484 EXIT
485 END IF
486 END DO
487 CALL parser_release(parser)
488 END DO
489 !-----------------------------------------------------------------------------
490 !-----------------------------------------------------------------------------
491 ! 3. Read in all the Dihedrals info from the param file here
492 ! Vtorsion = Kphi(1+COS(n(phi)-delta))
493 ! UNITS for Kphi: [(kcal/mol)] to [Eh]
494 !-----------------------------------------------------------------------------
495 ntorsion = 0
496 DO ilab = 1, SIZE(thet_section)
497 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
498 label = trim(thet_section(ilab))
499 DO
500 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
501 IF (found) THEN
502 CALL parser_get_object(parser, string)
503 IF (index(string, trim(label)) /= 1) cycle
504 CALL charmm_get_next_line(parser, 1)
505 DO
506 CALL parser_get_object(parser, string)
507 CALL uppercase(string)
508 IF (any(string == avail_section)) EXIT
509 CALL parser_get_object(parser, string2)
510 CALL parser_get_object(parser, string3)
511 CALL parser_get_object(parser, string4)
512 CALL uppercase(string2)
513 CALL uppercase(string3)
514 CALL uppercase(string4)
515 ntorsion = ntorsion + 1
516 CALL reallocate(chm_info%torsion_a, 1, ntorsion)
517 CALL reallocate(chm_info%torsion_b, 1, ntorsion)
518 CALL reallocate(chm_info%torsion_c, 1, ntorsion)
519 CALL reallocate(chm_info%torsion_d, 1, ntorsion)
520 CALL reallocate(chm_info%torsion_k, 1, ntorsion)
521 CALL reallocate(chm_info%torsion_m, 1, ntorsion)
522 CALL reallocate(chm_info%torsion_phi0, 1, ntorsion)
523 chm_info%torsion_a(ntorsion) = string
524 chm_info%torsion_b(ntorsion) = string2
525 chm_info%torsion_c(ntorsion) = string3
526 chm_info%torsion_d(ntorsion) = string4
527 CALL parser_get_object(parser, chm_info%torsion_k(ntorsion))
528 CALL parser_get_object(parser, chm_info%torsion_m(ntorsion))
529 CALL parser_get_object(parser, chm_info%torsion_phi0(ntorsion))
530 IF (iw > 0) WRITE (iw, *) " CHM TORSION ", ntorsion, &
531 trim(chm_info%torsion_a(ntorsion)), " ", &
532 trim(chm_info%torsion_b(ntorsion)), " ", &
533 trim(chm_info%torsion_c(ntorsion)), " ", &
534 trim(chm_info%torsion_d(ntorsion)), " ", &
535 chm_info%torsion_k(ntorsion), &
536 chm_info%torsion_m(ntorsion), &
537 chm_info%torsion_phi0(ntorsion)
538 ! Do some units conversion into internal atomic units
539 chm_info%torsion_phi0(ntorsion) = cp_unit_to_cp2k(chm_info%torsion_phi0(ntorsion), &
540 "deg")
541 chm_info%torsion_k(ntorsion) = cp_unit_to_cp2k(chm_info%torsion_k(ntorsion), "kcalmol")
542 CALL charmm_get_next_line(parser, 1)
543 END DO
544 ELSE
545 EXIT
546 END IF
547 END DO
548 CALL parser_release(parser)
549 END DO
550 !-----------------------------------------------------------------------------
551 !-----------------------------------------------------------------------------
552 ! 4. Read in all the Improper info from the param file here
553 ! Vimpr = Kpsi(psi-psi0)^2
554 ! UNITS for Kpsi: [(kcal/mol)/(rad^2)] to [Eh/(rad^2)]
555 !-----------------------------------------------------------------------------
556 nimpr = 0
557 DO ilab = 1, SIZE(impr_section)
558 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
559 label = trim(impr_section(ilab))
560 DO
561 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
562 IF (found) THEN
563 CALL parser_get_object(parser, string)
564 IF (index(string, trim(label)) /= 1) cycle
565 CALL charmm_get_next_line(parser, 1)
566 DO
567 CALL parser_get_object(parser, string)
568 CALL uppercase(string)
569 IF (any(string == avail_section)) EXIT
570 CALL parser_get_object(parser, string2)
571 CALL parser_get_object(parser, string3)
572 CALL parser_get_object(parser, string4)
573 CALL uppercase(string2)
574 CALL uppercase(string3)
575 CALL uppercase(string4)
576 nimpr = nimpr + 1
577 CALL reallocate(chm_info%impr_a, 1, nimpr)
578 CALL reallocate(chm_info%impr_b, 1, nimpr)
579 CALL reallocate(chm_info%impr_c, 1, nimpr)
580 CALL reallocate(chm_info%impr_d, 1, nimpr)
581 CALL reallocate(chm_info%impr_k, 1, nimpr)
582 CALL reallocate(chm_info%impr_phi0, 1, nimpr)
583 chm_info%impr_a(nimpr) = string
584 chm_info%impr_b(nimpr) = string2
585 chm_info%impr_c(nimpr) = string3
586 chm_info%impr_d(nimpr) = string4
587 CALL parser_get_object(parser, chm_info%impr_k(nimpr))
588 CALL parser_get_object(parser, dummy)
589 CALL parser_get_object(parser, chm_info%impr_phi0(nimpr))
590 IF (iw > 0) WRITE (iw, *) " CHM IMPROPERS ", nimpr, &
591 trim(chm_info%impr_a(nimpr)), " ", &
592 trim(chm_info%impr_b(nimpr)), " ", &
593 trim(chm_info%impr_c(nimpr)), " ", &
594 trim(chm_info%impr_d(nimpr)), " ", &
595 chm_info%impr_k(nimpr), &
596 chm_info%impr_phi0(nimpr)
597 ! Do some units conversion into internal atomic units
598 chm_info%impr_phi0(nimpr) = cp_unit_to_cp2k(chm_info%impr_phi0(nimpr), "deg")
599 chm_info%impr_k(nimpr) = cp_unit_to_cp2k(chm_info%impr_k(nimpr), "kcalmol")
600 CALL charmm_get_next_line(parser, 1)
601 END DO
602 ELSE
603 EXIT
604 END IF
605 END DO
606 CALL parser_release(parser)
607 END DO
608 !-----------------------------------------------------------------------------
609 !-----------------------------------------------------------------------------
610 ! 5. Read in all the Nonbonded info from the param file here
611 !-----------------------------------------------------------------------------
612 nnonbond = 0
613 nonfo = 0
614 DO ilab = 1, SIZE(nbon_section)
615 CALL parser_create(parser, ff_type%ff_file_name, para_env=para_env)
616 label = trim(nbon_section(ilab))
617 DO
618 CALL parser_search_string(parser, label, .true., found, begin_line=.true.)
619 IF (found) THEN
620 CALL parser_get_object(parser, string)
621 IF (index(string, trim(label)) /= 1) cycle
622 CALL charmm_get_next_line(parser, 1)
623 DO
624 CALL parser_get_object(parser, string)
625 CALL uppercase(string)
626 IF (any(string == avail_section)) EXIT
627 nnonbond = nnonbond + 1
628 CALL reallocate(chm_info%nonbond_a, 1, nnonbond)
629 CALL reallocate(chm_info%nonbond_eps, 1, nnonbond)
630 CALL reallocate(chm_info%nonbond_rmin2, 1, nnonbond)
631 chm_info%nonbond_a(nnonbond) = string
632 CALL parser_get_object(parser, chm_info%nonbond_eps(nnonbond))
633 CALL parser_get_object(parser, chm_info%nonbond_eps(nnonbond))
634 CALL parser_get_object(parser, chm_info%nonbond_rmin2(nnonbond))
635 IF (iw > 0) WRITE (iw, *) " CHM NONBOND ", nnonbond, &
636 trim(chm_info%nonbond_a(nnonbond)), " ", &
637 chm_info%nonbond_eps(nnonbond), &
638 chm_info%nonbond_rmin2(nnonbond)
639 chm_info%nonbond_rmin2(nnonbond) = cp_unit_to_cp2k(chm_info%nonbond_rmin2(nnonbond), &
640 "angstrom")
641 chm_info%nonbond_eps(nnonbond) = cp_unit_to_cp2k(chm_info%nonbond_eps(nnonbond), &
642 "kcalmol")
643 IF (parser_test_next_token(parser) == "FLT") THEN
644 nonfo = nonfo + 1
645 CALL reallocate(chm_info%nonbond_a_14, 1, nonfo)
646 CALL reallocate(chm_info%nonbond_eps_14, 1, nonfo)
647 CALL reallocate(chm_info%nonbond_rmin2_14, 1, nonfo)
648 chm_info%nonbond_a_14(nonfo) = chm_info%nonbond_a(nnonbond)
649 CALL parser_get_object(parser, chm_info%nonbond_eps_14(nonfo))
650 CALL parser_get_object(parser, chm_info%nonbond_eps_14(nonfo))
651 CALL parser_get_object(parser, chm_info%nonbond_rmin2_14(nonfo))
652 IF (iw > 0) WRITE (iw, *) " CHM ONFO ", nonfo, &
653 trim(chm_info%nonbond_a_14(nonfo)), " ", &
654 chm_info%nonbond_eps_14(nonfo), &
655 chm_info%nonbond_rmin2_14(nonfo)
656 chm_info%nonbond_rmin2_14(nonfo) = cp_unit_to_cp2k(chm_info%nonbond_rmin2_14(nonfo), &
657 "angstrom")
658 chm_info%nonbond_eps_14(nonfo) = cp_unit_to_cp2k(chm_info%nonbond_eps_14(nonfo), &
659 "kcalmol")
660 END IF
661 CALL charmm_get_next_line(parser, 1)
662 END DO
663 ELSE
664 EXIT
665 END IF
666 END DO
667 CALL parser_release(parser)
668 END DO
669 CALL cp_print_key_finished_output(iw, logger, mm_section, &
670 "PRINT%FF_INFO")
671 CALL timestop(handle)
672
673 END SUBROUTINE read_force_field_charmm
674
675! **************************************************************************************************
676!> \brief Reads the AMBER force_field
677!> \param ff_type ...
678!> \param para_env ...
679!> \param mm_section ...
680!> \param particle_set ...
681!> \author Teodoro Laino [tlaino, teodoro.laino-AT-gmail.com] - 11.2008
682! **************************************************************************************************
683 SUBROUTINE read_force_field_amber(ff_type, para_env, mm_section, particle_set)
684
685 TYPE(force_field_type), INTENT(INOUT) :: ff_type
686 TYPE(mp_para_env_type), POINTER :: para_env
687 TYPE(section_vals_type), POINTER :: mm_section
688 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
689
690 CHARACTER(len=*), PARAMETER :: routinen = 'read_force_field_amber'
691
692 INTEGER :: handle, i, iw
693 TYPE(amber_info_type), POINTER :: amb_info
694 TYPE(cp_logger_type), POINTER :: logger
695
696 CALL timeset(routinen, handle)
697 NULLIFY (logger)
698 logger => cp_get_default_logger()
699 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
700 extension=".mmLog")
701
702 amb_info => ff_type%amb_info
703
704 ! Read the Amber topology file to gather the forcefield information
705 CALL rdparm_amber_8(ff_type%ff_file_name, iw, para_env, do_connectivity=.false., &
706 do_forcefield=.true., particle_set=particle_set, amb_info=amb_info)
707
708 !-----------------------------------------------------------------------------
709 ! 1. Converts all the Bonds info from the param file here
710 ! Vbond = Kb(b-b0)^2
711 ! UNITS for Kb: [(kcal/mol)/(A^2)] to [Eh/(AU^2)]
712 !-----------------------------------------------------------------------------
713 DO i = 1, SIZE(amb_info%bond_a)
714 IF (iw > 0) WRITE (iw, *) " AMB BOND ", i, &
715 trim(amb_info%bond_a(i)), " ", &
716 trim(amb_info%bond_b(i)), " ", &
717 amb_info%bond_k(i), &
718 amb_info%bond_r0(i)
719
720 ! Do some units conversion into internal atomic units
721 amb_info%bond_r0(i) = cp_unit_to_cp2k(amb_info%bond_r0(i), "angstrom")
722 amb_info%bond_k(i) = cp_unit_to_cp2k(amb_info%bond_k(i), "kcalmol*angstrom^-2")
723 END DO
724
725 !-----------------------------------------------------------------------------
726 ! 2. Converts all the Bends info from the param file here
727 ! Vangle = Ktheta(theta-theta0)^2
728 ! UNITS for Ktheta: [(kcal/mol)/(rad^2)] to [Eh/(rad^2)]
729 ! FACTOR of "2" rolled into Ktheta
730 ! Vub = Kub(S-S0)^2
731 ! UNITS for Kub: [(kcal/mol)/(A^2)] to [Eh/(AU^2)]
732 !-----------------------------------------------------------------------------
733 DO i = 1, SIZE(amb_info%bend_a)
734 IF (iw > 0) WRITE (iw, *) " AMB BEND ", i, &
735 trim(amb_info%bend_a(i)), " ", &
736 trim(amb_info%bend_b(i)), " ", &
737 trim(amb_info%bend_c(i)), " ", &
738 amb_info%bend_k(i), &
739 amb_info%bend_theta0(i)
740
741 ! Do some units conversion into internal atomic units
742 amb_info%bend_theta0(i) = cp_unit_to_cp2k(amb_info%bend_theta0(i), "rad")
743 amb_info%bend_k(i) = cp_unit_to_cp2k(amb_info%bend_k(i), "kcalmol*rad^-2")
744 END DO
745
746 !-----------------------------------------------------------------------------
747 ! 3. Converts all the Dihedrals info from the param file here
748 ! Vtorsion = Kphi(1+COS(n(phi)-delta))
749 ! UNITS for Kphi: [(kcal/mol)] to [Eh]
750 !-----------------------------------------------------------------------------
751 DO i = 1, SIZE(amb_info%torsion_a)
752 IF (iw > 0) WRITE (iw, *) " AMB TORSION ", i, &
753 trim(amb_info%torsion_a(i)), " ", &
754 trim(amb_info%torsion_b(i)), " ", &
755 trim(amb_info%torsion_c(i)), " ", &
756 trim(amb_info%torsion_d(i)), " ", &
757 amb_info%torsion_k(i), &
758 amb_info%torsion_m(i), &
759 amb_info%torsion_phi0(i)
760
761 ! Do some units conversion into internal atomic units
762 amb_info%torsion_phi0(i) = cp_unit_to_cp2k(amb_info%torsion_phi0(i), "rad")
763 amb_info%torsion_k(i) = cp_unit_to_cp2k(amb_info%torsion_k(i), "kcalmol")
764 END DO
765
766 ! Do some units conversion into internal atomic units
767 IF (ASSOCIATED(amb_info%raw_torsion_phi0)) THEN
768 DO i = 1, SIZE(amb_info%raw_torsion_k)
769 amb_info%raw_torsion_phi0(i) = cp_unit_to_cp2k(amb_info%raw_torsion_phi0(i), "rad")
770 amb_info%raw_torsion_k(i) = cp_unit_to_cp2k(amb_info%raw_torsion_k(i), "kcalmol")
771 END DO
772 END IF
773
774 !-----------------------------------------------------------------------------
775 ! 4. Converts all the Nonbonded info from the param file here
776 !-----------------------------------------------------------------------------
777 DO i = 1, SIZE(amb_info%nonbond_eps)
778 IF (iw > 0) WRITE (iw, *) " AMB NONBOND ", i, &
779 trim(amb_info%nonbond_a(i)), " ", &
780 amb_info%nonbond_eps(i), &
781 amb_info%nonbond_rmin2(i)
782
783 ! Do some units conversion into internal atomic units
784 amb_info%nonbond_rmin2(i) = cp_unit_to_cp2k(amb_info%nonbond_rmin2(i), "angstrom")
785 amb_info%nonbond_eps(i) = cp_unit_to_cp2k(amb_info%nonbond_eps(i), "kcalmol")
786 END DO
787 CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%FF_INFO")
788 CALL timestop(handle)
789 END SUBROUTINE read_force_field_amber
790
791! **************************************************************************************************
792!> \brief This function is simply a wrap to the parser_get_next_line..
793!> Comments: This routine would not be necessary if the continuation
794!> char for CHARMM would not be the "-".. How can you choose this
795!> character in a file of numbers as a continuation char????
796!> This sounds simply crazy....
797!> \param parser ...
798!> \param nline ...
799!> \author Teodoro Laino - Zurich University - 06.2007
800! **************************************************************************************************
801 SUBROUTINE charmm_get_next_line(parser, nline)
802 TYPE(cp_parser_type), INTENT(INOUT) :: parser
803 INTEGER, INTENT(IN) :: nline
804
805 CHARACTER(LEN=1), PARAMETER :: continuation_char = "-"
806
807 INTEGER :: i, len_line
808
809 DO i = 1, nline
810 len_line = len_trim(parser%input_line)
811 DO WHILE (parser%input_line(len_line:len_line) == continuation_char)
812 CALL parser_get_next_line(parser, 1)
813 len_line = len_trim(parser%input_line)
814 END DO
815 CALL parser_get_next_line(parser, 1)
816 END DO
817
818 END SUBROUTINE charmm_get_next_line
819
820END MODULE force_fields_ext
cp_parser_methods::parser_get_object
Definition cp_parser_methods.F:54
memory_utilities::reallocate
Definition memory_utilities.F:27
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition cp_parser_methods.F:421
cp_parser_methods::parser_test_next_token
character(len=3) function, public parser_test_next_token(parser, string_length)
Test next input object.
Definition cp_parser_methods.F:691
cp_parser_methods::parser_search_string
subroutine, public parser_search_string(parser, string, ignore_case, found, line, begin_line, search_from_begin_of_file)
Search a string pattern in a file defined by its logical unit number "unit". A case sensitive search ...
Definition cp_parser_methods.F:786
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
force_field_kind_types
Define all structure types related to force field kinds.
Definition force_field_kind_types.F:14
force_field_kind_types::do_ff_g96
integer, parameter, public do_ff_g96
Definition force_field_kind_types.F:25
force_field_types
Define all structures types related to force_fields.
Definition force_field_types.F:16
force_fields_ext
Definition force_fields_ext.F:22
force_fields_ext::read_force_field_gromos
subroutine, public read_force_field_gromos(ff_type, para_env, mm_section)
Reads the GROMOS force_field.
Definition force_fields_ext.F:69
force_fields_ext::read_force_field_charmm
subroutine, public read_force_field_charmm(ff_type, para_env, mm_section)
Reads the charmm force_field.
Definition force_fields_ext.F:316
force_fields_ext::read_force_field_amber
subroutine, public read_force_field_amber(ff_type, para_env, mm_section, particle_set)
Reads the AMBER force_field.
Definition force_fields_ext.F:684
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3361
topology_amber
Handles all functions used to read and interpret AMBER coordinates and topology files.
Definition topology_amber.F:14
topology_amber::rdparm_amber_8
subroutine, public rdparm_amber_8(filename, output_unit, para_env, do_connectivity, do_forcefield, atom_info, conn_info, amb_info, particle_set)
Access information form the AMBER topology file Notes on file structure:
Definition topology_amber.F:368
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
force_field_types::amber_info_type
Definition force_field_types.F:136
force_field_types::charmm_info_type
Definition force_field_types.F:99
force_field_types::force_field_type
Definition force_field_types.F:185
force_field_types::gromos_info_type
Definition force_field_types.F:163
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35