X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=blobdiff_plain;f=src%2Fgromacs%2Fmdlib%2Fcoupling.h;fp=src%2Fgromacs%2Fmdlib%2Fcoupling.h;h=65b5fe74ff88e7c27051f720e29e02ba9a8015a3;hp=4e8857c3b0310cdd6f16637b12532e7622b49484;hb=f96b513f23d608e7f3138875937c031f255f49c3;hpb=34d6029f0f7e1b521b148eae4164d02e28911db5 diff --git a/src/gromacs/mdlib/coupling.h b/src/gromacs/mdlib/coupling.h index 4e8857c3b0..65b5fe74ff 100644 --- a/src/gromacs/mdlib/coupling.h +++ b/src/gromacs/mdlib/coupling.h @@ -266,11 +266,15 @@ void pleaseCiteCouplingAlgorithms(FILE* fplog, const t_inputrec& ir); * the default code path. * * \param[in] kk present value of the kinetic energy of the atoms to be thermalized (in - * arbitrary units) \param[in] sigma target average value of the kinetic energy (ndeg k_b T/2) (in - * the same units as kk) \param[in] ndeg number of degrees of freedom of the atoms to be - * thermalized \param[in] taut relaxation time of the thermostat, in units of 'how often this - * routine is called' \param[in] step the time step this routine is called on \param[in] seed the - * random number generator seed \return the new kinetic energy + * arbitrary units) + * \param[in] sigma target average value of the kinetic energy (ndeg k_b T/2) (in + * the same units as kk) + * \param[in] ndeg number of degrees of freedom of the atoms to be thermalized + * \param[in] taut relaxation time of the thermostat, in units of 'how often this + * routine is called' + * \param[in] step the time step this routine is called on + * \param[in] seed the random number generator seed + * \return the new kinetic energy */ real vrescale_resamplekin(real kk, real sigma, real ndeg, real taut, int64_t step, int64_t seed);