This module implements the WHAM method
do the WHAM analysis
| parameters | explanation |
|---|---|
| window_edges | the edge of the windows |
| temperature | the temperature |
| weight | the weight of the bias |
| references | the references of the bias |
| period | the period of the CV |
| step_limit | the maximum step to calculate the free energy |
| diff_limit | stop iterations when the difference reaches the diff_limit |
get the CV information from the mdout files
| parameters | explanation |
|---|---|
| mdouts | the file name of mdouts |
| cv_name | the name of the CV |
the function to get the bias