Shujie Fan

Solvate function doesn't support nn and np input

4

Related to https://github.com/Becksteinlab/MDPOW/pull/174 In gromacs, one can add a specific number of ions by using keywords nn and np. But in gromacs wrapper `solvate` function, ions only can be added...

cdf function in rdf.InterRDF_s does not give cummulative distribution function

1

### Expected behaviour `cdf` function returns cummulative distribution function between particles A and particles B. ### Actual behaviour `cdf` function returns cummulative number density of particles B in a shell...

distributed.client error with atomgroup or universe type self attribute

1

# Distributed An error is raised when one uses `atomgroup` or `universe` type `self` attribute with `distributed.client` dsak scheduler. One example is rdf.py (PR #70 ), which had one line...

We need documentation for the runinput.yml file with all keys explained.