PARAMETER |
|
| PARAMETERS k
|
| Defines the perturbing parameter of the alchemical change tranformation
|
| This required keyword expects a word |
WEIGHTING_FUNCTION |
|
| WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))
|
| Specifies the weighting function (umbrella potential, part of the mixing function)
|
| This optional keyword expects a string. Default value: 0
|
EPS_CONV |
|
| EPS_CONV
| Set the relative tolerance for the convergence of the free energy derivative
| | This optional keyword expects a real. Default value: 1.0000000000000000E-02
| NEQUIL_STEPS |
| | NEQUIL_STEPS
| Set the number of equilibration steps, skipped to compute averages
| | This optional keyword expects an integer. Default value: 0
| | |