Add organic solvants - Githubissues

pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.

https://grodecoder.streamlit.app/

BSD 3-Clause "New" or "Revised" License

0 stars 0 forks source link

Add organic solvants #32

Closed pierrepo closed 3 months ago

pierrepo commented 3 months ago

pierrepo commented 3 months ago

Verify also with other force fields:

pierrepo commented 3 months ago

Could you also check for ethanol and 1propanol for the Gromos43a1 force field?

pierrepo commented 3 months ago

oups, that may not exist...

KarinDuong commented 3 months ago

@pierrepo There are only methanol in the repo "gromos43a1.ff" (and nothing in the other repo gromos)