Will Martin

### In which tool? gmx_MMPBSA ### New Feature In addition to the number for the index group selection, allow the string for the group. For instance, instead of group 0,...

[ENH]: Decomp option to show only ligand-receptor interactions

1

### In which tool? gmx_MMPBSA ### New Feature It would be nice to be able to suppress the ligand-ligand and receptor-receptor interactions displayed in the decomposition when done pairwise. I'm...

Convergence failure in VAMPE_score

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Hello, I am a novice at using ML techniques like this, so forgive me for the simplistic question. I have been trying to apply the parameters given in your jupyter...

Cannot save network

1

When attempting to save a network generated on a trajectory, I receive the following error: ``` Traceback (most recent call last): File "/home0/martinw3/anaconda3/envs/pymol2/lib/python3.9/site-packages/pandas/core/groupby/groupby.py", line 1490, in array_func result = self.grouper._cython_operation(...