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t_iparams Union Reference

#include <gromacs/topology/idef.h>

Description

Union of various interaction paramters.

Some parameters have A and B values for free energy calculations. The B values are not used for regular simulations of course. Free Energy for nonbondeds can be computed by changing the atom type. The harmonic type is used for all harmonic potentials: bonds, angles and improper dihedrals.

No free energy supported for cubic bonds, FENE, WPOL or cross terms.

Public Attributes

struct {
   real   a
 
   real   b
 
   real   c
 
bham
 
struct {
   real   rA
 
   real   krA
 
   real   rB
 
   real   krB
 
harmonic
 
struct {
   real   klinA
 
   real   aA
 
   real   klinB
 
   real   aB
 
linangle
 
struct {
   real   lowA
 
   real   up1A
 
   real   up2A
 
   real   kA
 
   real   lowB
 
   real   up1B
 
   real   up2B
 
   real   kB
 
restraint
 
struct {
   real   b0
 
   real   kb
 
   real   kcub
 
cubic
 
struct {
   real   bm
 
   real   kb
 
fene
 
struct {
   real   r1e
 
   real   r2e
 
   real   krr
 
cross_bb
 
struct {
   real   r1e
 
   real   r2e
 
   real   r3e
 
   real   krt
 
cross_ba
 
struct {
   real   thetaA
 
   real   kthetaA
 
   real   r13A
 
   real   kUBA
 
   real   thetaB
 
   real   kthetaB
 
   real   r13B
 
   real   kUBB
 
u_b
 
struct {
   real   theta
 
   real   c [5]
 
qangle
 
struct {
   real   alpha
 
polarize
 
struct {
   real   alpha
 
   real   drcut
 
   real   khyp
 
anharm_polarize
 
struct {
   real   al_x
 
   real   al_y
 
   real   al_z
 
   real   rOH
 
   real   rHH
 
   real   rOD
 
wpol
 
struct {
   real   a
 
   real   alpha1
 
   real   alpha2
 
thole
 
struct {
   real   c6
 
   real   c12
 
lj
 
struct {
   real   c6A
 
   real   c12A
 
   real   c6B
 
   real   c12B
 
lj14
 
struct {
   real   fqq
 
   real   qi
 
   real   qj
 
   real   c6
 
   real   c12
 
ljc14
 
struct {
   real   qi
 
   real   qj
 
   real   c6
 
   real   c12
 
ljcnb
 
struct {
   real   phiA
 
   real   cpA
 
   int   mult
 
   real   phiB
 
   real   cpB
 
pdihs
 Proper dihedrals. More...
 
struct {
   real   dA
 
   real   dB
 
constr
 
struct {
   real   doh
 
   real   dhh
 
settle
 SETTLE. More...
 
struct {
   real   b0A
 
   real   cbA
 
   real   betaA
 
   real   b0B
 
   real   cbB
 
   real   betaB
 
morse
 
struct {
   real   pos0A [DIM]
 
   real   fcA [DIM]
 
   real   pos0B [DIM]
 
   real   fcB [DIM]
 
posres
 
struct {
   real   pos0 [DIM]
 
   real   r
 
   real   k
 
   int   geom
 
fbposres
 
struct {
   real   rbcA [NR_RBDIHS]
 
   real   rbcB [NR_RBDIHS]
 
rbdihs
 
struct {
   real   cbtcA [NR_CBTDIHS]
 
   real   cbtcB [NR_CBTDIHS]
 
cbtdihs
 
struct {
   real   a
 
   real   b
 
   real   c
 
   real   d
 
   real   e
 
   real   f
 
vsite
 
struct {
   int   n
 
   real   a
 
vsiten
 
struct {
   real   low
 
   real   up1
 
   real   up2
 
   real   kfac
 
   int   type
 
   int   label
 
   int   npair
 
disres
 
struct {
   real   phiA
 
   real   dphiA
 
   real   kfacA
 
   real   phiB
 
   real   dphiB
 
   real   kfacB
 
dihres
 
struct {
   int   ex
 
   int   power
 
   int   label
 
   real   c
 
   real   obs
 
   real   kfac
 
orires
 
struct {
   int   table
 
   real   kA
 
   real   kB
 
tab
 
struct {
   int   cmapA
 
   int   cmapB
 
cmap
 
struct {
   real   buf [MAXFORCEPARAM]
 
generic
 

Member Data Documentation

struct { ... } t_iparams::pdihs

Proper dihedrals.

Proper dihedrals can not have different multiplicity when doing free energy calculations, because the potential would not be periodic anymore.

struct { ... } t_iparams::settle

SETTLE.

SETTLE can not be used for Free energy calculations of water bond geometry. Use shake (or lincs) instead if you have to change the water bonds.


The documentation for this union was generated from the following file: