Gromacs
2022.2
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#include <gromacs/mdtypes/state.h>
History information for NMR distance and orientation restraints.
Often this is only used for reporting observables, and thus should not actually be part of the microstate. But with time-dependent restraining they are actually part of the (non-Markovian) microstate.
Public Attributes | |
real | disre_initf |
The scaling factor for initializing the time av. | |
std::vector< real > | disre_rm3tav |
The r^-3 time averaged pair distances. | |
real | orire_initf |
The scaling factor for initializing the time av. | |
std::vector< real > | orire_Dtav |
The time averaged orientation tensors. | |