Gromacs
2024.4
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#include <gromacs/coordinateio/requirements.h>
Finalized version of requirements after processing.
Public Attributes | |
ChangeSettingType | velocity = ChangeSettingType::PreservedIfPresent |
Should velocities be written. | |
ChangeSettingType | force = ChangeSettingType::PreservedIfPresent |
Should forces be written. | |
ChangeFrameInfoType | precision = ChangeFrameInfoType::PreservedIfPresent |
Should precision be changed. | |
int | prec = 3 |
Precision used in output file. | |
ChangeFrameTimeType | frameTime = ChangeFrameTimeType::PreservedIfPresent |
Should frame start time be changed. | |
real | startTimeValue = 0 |
Time for first frame to start. | |
real | timeStepValue = 0 |
Time step to use between frames. | |
matrix | newBox = { { 0 } } |
Box vector converted to matrix format. | |
ChangeFrameInfoType | box = ChangeFrameInfoType::PreservedIfPresent |
Should frame box be changed. | |
ChangeAtomsType | atoms = ChangeAtomsType::PreservedIfPresent |
Should frame atom setting be changed. | |