About application of this algorithm

rauscher-lab / LAWS

The algorithm to track crystallographic water sites in MD simulations

MIT License

6 stars 0 forks source link

Open TianmingQu opened 2 years ago

TianmingQu commented 2 years ago

Hi, is this algorithm available to analyze the water molecules in an enhanced sampling simulation?

klyshko commented 2 years ago

Hi, yes it does. It doesn't really matter what type of simulation you use for analyzing CWS relative to the reference crystal structure.