Gromacs  2020.4
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anonymous_namespace{position_restraints.cpp} Namespace Reference

Functions

void posres_dx (const rvec x, const rvec pos0A, const rvec pos0B, const rvec comA_sc, const rvec comB_sc, real lambda, const t_pbc *pbc, int refcoord_scaling, int npbcdim, rvec dx, rvec rdist, rvec dpdl)
 returns dx, rdist, and dpdl for functions posres() and fbposres()
 
real do_fbposres_cylinder (int fbdim, rvec fm, rvec dx, real rfb, real kk, gmx_bool bInvert)
 Computes forces and potential for flat-bottom cylindrical restraints. Returns the flat-bottom potential.
 
real fbposres (int nbonds, const t_iatom forceatoms[], const t_iparams forceparams[], const rvec x[], gmx::ForceWithVirial *forceWithVirial, const t_pbc *pbc, int refcoord_scaling, int ePBC, const rvec com)
 Compute energies and forces for flat-bottomed position restraints. More...
 
template<bool computeForce>
real posres (int nbonds, const t_iatom forceatoms[], const t_iparams forceparams[], const rvec x[], gmx::ForceWithVirial *forceWithVirial, const struct t_pbc *pbc, real lambda, real *dvdlambda, int refcoord_scaling, int ePBC, const rvec comA, const rvec comB)
 Compute energies and forces, when requested, for position restraints. More...
 

Function Documentation

real anonymous_namespace{position_restraints.cpp}::fbposres ( int  nbonds,
const t_iatom  forceatoms[],
const t_iparams  forceparams[],
const rvec  x[],
gmx::ForceWithVirial forceWithVirial,
const t_pbc pbc,
int  refcoord_scaling,
int  ePBC,
const rvec  com 
)

Compute energies and forces for flat-bottomed position restraints.

Returns the flat-bottomed potential. Same PBC treatment as in normal position restraints

template<bool computeForce>
real anonymous_namespace{position_restraints.cpp}::posres ( int  nbonds,
const t_iatom  forceatoms[],
const t_iparams  forceparams[],
const rvec  x[],
gmx::ForceWithVirial forceWithVirial,
const struct t_pbc pbc,
real  lambda,
real dvdlambda,
int  refcoord_scaling,
int  ePBC,
const rvec  comA,
const rvec  comB 
)

Compute energies and forces, when requested, for position restraints.

Note that position restraints require a different pbc treatment from other bondeds