Gromacs
2020.1
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#include "gmxpre.h"
#include "propagator.h"
#include "gromacs/utility.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/utility/fatalerror.h"
#include "statepropagatordata.h"
Defines the propagator element for the modular simulator.
Functions | |
template<NumVelocityScalingValues numVelocityScalingValues, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling> | |
static void | gmx::updateVelocities (int a, real dt, real lambda, const rvec *__restrict invMassPerDim, rvec *__restrict v, const rvec *__restrict f, const rvec diagPR, const matrix matrixPR) |
Update velocities. | |
static void | gmx::updatePositions (int a, real dt, const rvec *__restrict x, rvec *__restrict xprime, const rvec *__restrict v) |
Update positions. | |