Handles PDB files. More...

Functions/Subroutines
subroutine, public	read_coordinate_pdb (topology, para_env, subsys_section)
	... More...

subroutine, public	write_coordinate_pdb (file_unit, topology, subsys_section)
	... More...

Detailed Description

Handles PDB files.

PDB Format Description Version 2.2 from http://www.rcsb.org COLUMNS DATA TYPE FIELD DEFINITION

1 - 6 Record name "ATOM " 7 - 11 Integer serial Atom serial number. 13 - 16 Atom name Atom name. 17 Character altLoc Alternate location indicator. 18 - 20 Residue name resName Residue name. 22 Character chainID Chain identifier. 23 - 26 Integer resSeq Residue sequence number. 27 AChar iCode Code for insertion of residues. 31 - 38 Real(8.3) x Orthogonal coordinates for X in Angstroms. 39 - 46 Real(8.3) y Orthogonal coordinates for Y in Angstroms. 47 - 54 Real(8.3) z Orthogonal coordinates for Z in Angstroms. 55 - 60 Real(6.2) occupancy Occupancy. 61 - 66 Real(6.2) tempFactor Temperature factor. 73 - 76 LString(4) segID Segment identifier, left-justified. 77 - 78 LString(2) element Element symbol, right-justified. 79 - 80 LString(2) charge Charge on the atom.

81 - Real(*) Charge Ext. This last field is an extenstion to standard PDB to provide a full charge without limitation of digits.

1 - 6 Record name "CRYST1" 7 - 15 Real(9.3) a (Angstroms) 16 - 24 Real(9.3) b (Angstroms) 25 - 33 Real(9.3) c (Angstroms) 34 - 40 Real(7.2) alpha (degrees) 41 - 47 Real(7.2) beta (degrees) 48 - 54 Real(7.2) gamma (degrees) 56 - 66 LString Space group 67 - 70 Integer Z value

Function/Subroutine Documentation

◆ read_coordinate_pdb()

subroutine, public topology_pdb::read_coordinate_pdb	(	type(topology_parameters_type)	topology,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	subsys_section
	)

...

Parameters

topology	...
para_env	...
subsys_section	...

History: TLAINO 05.2004 - Added the TER option to use different non-bonded molecules

Definition at line 101 of file topology_pdb.F.

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◆ write_coordinate_pdb()

subroutine, public topology_pdb::write_coordinate_pdb	(	integer, intent(in)	file_unit,
		type(topology_parameters_type)	topology,
		type(section_vals_type), pointer	subsys_section
	)

...