#include <gromacs/mdtypes/enerdata.h>
Struct for accumulating all potential energy terms and some kinetic energy terms.
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| gmx_enerdata_t (int numEnergyGroups, int numFepLambdas) |
| Constructor with specific number of energy groups and lambdas. More...
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real | term [F_NRE] = { 0 } |
| The energies for all different interaction types.
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struct gmx_grppairener_t | grpp |
| Energy group pair non-bonded energies.
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double | dvdl_lin [efptNR] = { 0 } |
| Contributions to dV/dlambda with linear dependence on lambda.
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double | dvdl_nonlin [efptNR] = { 0 } |
| Contributions to dV/dlambda with non-linear dependence on lambda.
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ForeignLambdaTerms | foreignLambdaTerms |
| Foreign lambda energies and dH/dl.
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real | foreign_term [F_NRE] = { 0 } |
| Alternate, temporary array for storing foreign lambda energies.
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struct gmx_grppairener_t | foreign_grpp |
| Alternate, temporary array for storing foreign lambda group pair energies.
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gmx_enerdata_t::gmx_enerdata_t |
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int |
numEnergyGroups, |
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int |
numFepLambdas |
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Constructor with specific number of energy groups and lambdas.
- Parameters
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[in] | numEnergyGroups | Number of energy groups used. |
[in] | numFepLambdas | Number of free energy lambdas, zero if none. |
The documentation for this struct was generated from the following files:
- src/gromacs/mdtypes/enerdata.h
- src/gromacs/mdlib/enerdata_utils.cpp