Gromacs
2023
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#include <gromacs/mdtypes/enerdata.h>
Struct for accumulating all potential energy terms and some kinetic energy terms.
Public Member Functions | |
gmx_enerdata_t (int numEnergyGroups, int numFepLambdas) | |
Constructor with specific number of energy groups and lambdas. More... | |
Public Attributes | |
std::array< real, F_NRE > | term = { 0 } |
The energies for all different interaction types. | |
struct gmx_grppairener_t | grpp |
Energy group pair non-bonded energies. | |
gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, double > | dvdl_lin = { 0 } |
Contributions to dV/dlambda with linear dependence on lambda. | |
gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, double > | dvdl_nonlin = { 0 } |
Contributions to dV/dlambda with non-linear dependence on lambda. | |
ForeignLambdaTerms | foreignLambdaTerms |
Foreign lambda energies and dH/dl. | |
gmx_enerdata_t::gmx_enerdata_t | ( | int | numEnergyGroups, |
int | numFepLambdas | ||
) |
Constructor with specific number of energy groups and lambdas.
[in] | numEnergyGroups | Number of energy groups used. |
[in] | numFepLambdas | Number of free energy lambdas, zero if none. |