Gromacs
2021-rc1-UNCHECKED
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Parameters that will vary from test to test.
Public Attributes | |
int | currentLambdaState = -1 |
current state of lambda in the simulation, -1 if not set | |
double | initLambda = -1 |
Fractional value of lambda to start from, -1 if not set. | |
int | initFepState = -1 |
The initial number of the state, -1 if not set. | |
double | deltaLambda = 0 |
Change of lambda per time step (fraction of (0.1) | |
int | nLambda = 0 |
number of lambda entries | |
int64_t | step = 0 |
the current simulation step | |
std::array< real, efptNR > | expectedLambdas = { -1, -1, -1, -1, -1, -1, -1 } |
the expected lambda at the current simulation step | |