mol_force Module Reference

Functions/Subroutines
subroutine, public	force_bonds (id_type, rij, r0, k, cs, energy, fscalar)
	Computes the forces from the bonds.
subroutine, public	force_bends (id_type, b12, b32, d12, d32, id12, id32, dist, theta, theta0, k, cb, r012, r032, kbs12, kbs32, kss, legendre, g1, g2, g3, energy, fscalar)
	Computes the forces from the bends.
subroutine, public	force_torsions (id_type, s32, is32, ism, isn, dist1, dist2, tm, tn, t12, k, phi0, m, gt1, gt2, gt3, gt4, energy, fscalar)
	Computes the forces from the torsions.
subroutine, public	force_imp_torsions (id_type, s32, is32, ism, isn, dist1, dist2, tm, tn, t12, k, phi0, gt1, gt2, gt3, gt4, energy, fscalar)
	Computes the forces from the improper torsions.
subroutine, public	force_opbends (id_type, s32, tm, t41, t42, t43, k, phi0, gt1, gt2, gt3, gt4, energy, fscalar)
	Computes the forces from the out of plane bends.
subroutine, public	get_pv_bond (f12, r12, pv_bond)
	Computes the pressure tensor from the bonds.
subroutine, public	get_pv_bend (f1, f3, r12, r32, pv_bend)
	Computes the pressure tensor from the bends.
subroutine, public	get_pv_torsion (f1, f3, f4, r12, r32, r43, pv_torsion)
	Computes the pressure tensor from the torsions (also used for impr and opbend)

Detailed Description

History

Torsions added (DG) 05-Dec-2000

Author

CJM

Function/Subroutine Documentation

force_bonds()

subroutine, public mol_force::force_bonds	(	integer, intent(in)	id_type,
		real(kind=dp), dimension(:), intent(in)	rij,
		real(kind=dp), intent(in)	r0,
		real(kind=dp), dimension(3), intent(in)	k,
		real(kind=dp), intent(in)	cs,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), intent(out)	fscalar
	)

Computes the forces from the bonds.

Parameters

id_type	...
rij	...
r0	...
k	...
cs	...
energy	...
fscalar	...

Author

CJM

Definition at line 42 of file mol_force.F.

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force_bends()

subroutine, public mol_force::force_bends	(	integer, intent(in)	id_type,
		real(kind=dp), dimension(:), intent(in)	b12,
		real(kind=dp), dimension(:), intent(in)	b32,
		real(kind=dp), intent(in)	d12,
		real(kind=dp), intent(in)	d32,
		real(kind=dp), intent(in)	id12,
		real(kind=dp), intent(in)	id32,
		real(kind=dp), intent(in)	dist,
		real(kind=dp), intent(in)	theta,
		real(kind=dp), intent(in)	theta0,
		real(kind=dp), intent(in)	k,
		real(kind=dp), intent(in)	cb,
		real(kind=dp), intent(in)	r012,
		real(kind=dp), intent(in)	r032,
		real(kind=dp), intent(in)	kbs12,
		real(kind=dp), intent(in)	kbs32,
		real(kind=dp), intent(in)	kss,
		type(legendre_data_type), intent(in)	legendre,
		real(kind=dp), dimension(:), intent(out)	g1,
		real(kind=dp), dimension(:), intent(out)	g2,
		real(kind=dp), dimension(:), intent(out)	g3,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), intent(out)	fscalar
	)

Computes the forces from the bends.

Parameters

id_type	...
b12	...
b32	...
d12	...
d32	...
id12	...
id32	...
dist	...
theta	...
theta0	...
k	...
cb	...
r012	...
r032	...
kbs12	...
kbs32	...
kss	...
legendre	...
g1	...
g2	...
g3	...
energy	...
fscalar	...

History

Legendre Bonding Potential added 2015-11-02 [Felix Uhl]

Author

CJM

Definition at line 138 of file mol_force.F.

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force_torsions()

subroutine, public mol_force::force_torsions	(	integer, intent(in)	id_type,
		real(kind=dp), intent(in)	s32,
		real(kind=dp), intent(in)	is32,
		real(kind=dp), intent(in)	ism,
		real(kind=dp), intent(in)	isn,
		real(kind=dp), intent(in)	dist1,
		real(kind=dp), intent(in)	dist2,
		real(kind=dp), dimension(:), intent(in)	tm,
		real(kind=dp), dimension(:), intent(in)	tn,
		real(kind=dp), dimension(:), intent(in)	t12,
		real(kind=dp), intent(in)	k,
		real(kind=dp), intent(in)	phi0,
		integer, intent(in)	m,
		real(kind=dp), dimension(:), intent(out)	gt1,
		real(kind=dp), dimension(:), intent(out)	gt2,
		real(kind=dp), dimension(:), intent(out)	gt3,
		real(kind=dp), dimension(:), intent(out)	gt4,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), intent(out)	fscalar
	)

Computes the forces from the torsions.

Parameters

id_type	...
s32	...
is32	...
ism	...
isn	...
dist1	...
dist2	...
tm	...
tn	...
t12	...
k	...
phi0	...
m	...
gt1	...
gt2	...
gt3	...
gt4	...
energy	...
fscalar	...

History

none

Author

DG

Definition at line 349 of file mol_force.F.

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force_imp_torsions()

subroutine, public mol_force::force_imp_torsions	(	integer, intent(in)	id_type,
		real(kind=dp), intent(in)	s32,
		real(kind=dp), intent(in)	is32,
		real(kind=dp), intent(in)	ism,
		real(kind=dp), intent(in)	isn,
		real(kind=dp), intent(in)	dist1,
		real(kind=dp), intent(in)	dist2,
		real(kind=dp), dimension(:), intent(in)	tm,
		real(kind=dp), dimension(:), intent(in)	tn,
		real(kind=dp), dimension(:), intent(in)	t12,
		real(kind=dp), intent(in)	k,
		real(kind=dp), intent(in)	phi0,
		real(kind=dp), dimension(:), intent(out)	gt1,
		real(kind=dp), dimension(:), intent(out)	gt2,
		real(kind=dp), dimension(:), intent(out)	gt3,
		real(kind=dp), dimension(:), intent(out)	gt4,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), intent(out)	fscalar
	)

Computes the forces from the improper torsions.

Parameters

id_type	...
s32	...
is32	...
ism	...
isn	...
dist1	...
dist2	...
tm	...
tn	...
t12	...
k	...
phi0	...
gt1	...
gt2	...
gt3	...
gt4	...
energy	...
fscalar	...

History

none

Author

DG

Definition at line 409 of file mol_force.F.

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force_opbends()

subroutine, public mol_force::force_opbends	(	integer, intent(in)	id_type,
		real(kind=dp), intent(in)	s32,
		real(kind=dp), dimension(:), intent(in)	tm,
		real(kind=dp), dimension(:), intent(in)	t41,
		real(kind=dp), dimension(:), intent(in)	t42,
		real(kind=dp), dimension(:), intent(in)	t43,
		real(kind=dp), intent(in)	k,
		real(kind=dp), intent(in)	phi0,
		real(kind=dp), dimension(:), intent(out)	gt1,
		real(kind=dp), dimension(:), intent(out)	gt2,
		real(kind=dp), dimension(:), intent(out)	gt3,
		real(kind=dp), dimension(:), intent(out)	gt4,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), intent(out)	fscalar
	)

Computes the forces from the out of plane bends.

Parameters

id_type	...
s32	...
tm	...
t41	...
t42	...
t43	...
k	...
phi0	...
gt1	...
gt2	...
gt3	...
gt4	...
energy	...
fscalar	...

History

none

Author

Louis Vanduyfhuys

Definition at line 475 of file mol_force.F.

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get_pv_bond()

subroutine, public mol_force::get_pv_bond	(	real(kind=dp), dimension(3), intent(in)	f12,
		real(kind=dp), dimension(3), intent(in)	r12,
		real(kind=dp), dimension(:, :), intent(inout)	pv_bond
	)

Computes the pressure tensor from the bonds.

Parameters

f12	...
r12	...
pv_bond	...

History

none

Author

CJM

Definition at line 593 of file mol_force.F.

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get_pv_bend()

subroutine, public mol_force::get_pv_bend	(	real(kind=dp), dimension(3), intent(in)	f1,
		real(kind=dp), dimension(3), intent(in)	f3,
		real(kind=dp), dimension(3), intent(in)	r12,
		real(kind=dp), dimension(3), intent(in)	r32,
		real(kind=dp), dimension(:, :), intent(inout)	pv_bend
	)

Computes the pressure tensor from the bends.

Parameters

f1	...
f3	...
r12	...
r32	...
pv_bend	...

History

none

Author

CJM

Definition at line 620 of file mol_force.F.

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get_pv_torsion()

subroutine, public mol_force::get_pv_torsion	(	real(kind=dp), dimension(3), intent(in)	f1,
		real(kind=dp), dimension(3), intent(in)	f3,
		real(kind=dp), dimension(3), intent(in)	f4,
		real(kind=dp), dimension(3), intent(in)	r12,
		real(kind=dp), dimension(3), intent(in)	r32,
		real(kind=dp), dimension(3), intent(in)	r43,
		real(kind=dp), dimension(:, :), intent(inout)	pv_torsion
	)

Computes the pressure tensor from the torsions (also used for impr and opbend)

Parameters

f1	...
f3	...
f4	...
r12	...
r32	...
r43	...
pv_torsion	...

History

none

Author

DG

Definition at line 659 of file mol_force.F.

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