Fixed-weight EEXE simulations should have the choice to be initiated by different sets of weights for different replicas about ensemble_md HOT 2 CLOSED

We later decided to implement the feature by allowing specifying multiple MDP files, one for each replica, so the user can, for example, specifies different alchemical paths and the corresponding weights for different mutations. Notably, the input MDP files should have the same values for parameters other than lambda values and weights.

In the future, the way of implementing the feature may allow higher flexibility, especially when one wants to use the ensemble_md package to perform simulation replicas with different general MD parameters (parameters other than just lambda values or weights). However, set_params would still need to be modified for such purposes so different MDP files could have different values for other parameters as well.

from ensemble_md.

The feature has been implemented in commit b5301c7.

from ensemble_md.