#include "gromacs/topology/idef.h"
#include "gromacs/utility/alignedallocator.h"
|
SettleParameters | gmx::settleParameters (real mO, real mH, real invmO, real invmH, real dOH, real dHH) |
| Computes and returns settle parameters. More...
|
|
void | gmx::csettle (const SettleData &settled,int nthread,int thread,const t_pbc *pbc,ArrayRefWithPadding< const RVec > x,ArrayRefWithPadding< RVec > xprime,real invdt,ArrayRefWithPadding< RVec > v,bool bCalcVirial,tensor vir_r_m_dr,bool *bErrorHasOccurred) |
| Constrain coordinates using SETTLE. Can be called on any number of threads.
|
|
void | gmx::settle_proj (const SettleData &settled, ConstraintVariable econq, int nsettle, const int iatoms[], const t_pbc *pbc,ArrayRef< const RVec > x, ArrayRef< RVec > der, ArrayRef< RVec > derp, int CalcVirAtomEnd, tensor vir_r_m_dder) |
| Analytical algorithm to subtract the components of derivatives of coordinates working on settle type constraint.
|
|