Gromacs
2018.8
|
Parameters of the umbrella potentials.
Public Attributes | |
Using umbrella pull code since gromacs 4.x | |
int | npullcrds |
nr of umbrella pull coordinates for reading | |
t_pullcoord * | pcrd |
the pull coordinates | |
gmx_bool | bPrintCOM |
COMs of pull groups writtn in pullx.xvg. | |
gmx_bool | bPrintRefValue |
Reference value for the coordinate written in pullx.xvg. | |
gmx_bool | bPrintComp |
Components of pull distance written to pullx.xvg ? | |
Using PDO files common until gromacs 3.x | |
int | nSkip |
char | Reference [256] |
int | nPull |
int | nDim |
ivec | Dims |
char | PullName [4][256] |
double | UmbPos [4][3] |
double | UmbCons [4][3] |