Non-corresponding atom types in the molecule.xyz file with molecule.key file - Githubissues

leelasd / ligpargen

A repository for tutorials and FAQ's about LigParGen

http://traken.chem.yale.edu/ligpargen/

20 stars 17 forks source link

Non-corresponding atom types in the molecule.xyz file with molecule.key file #88

Closed AlainWil closed 2 years ago

AlainWil commented 2 years ago

[x] I believe this to be a bug with LigParGen
[ ] This is a feature request

Issue Information

Software name & Version : Tinker 8 Method: opls-aa

Expected Behavior

Actual Behavior