leelasd/ligpargen

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

AlainWil opened this issue · 1 comments

AlainWil commented
  • 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

AlainWil commented

Expected Behavior

The atom types in molecule.xyz file should be the same has in the molecule.key file

Actual Behavior

Some atom types in the molecule.xyz file where named 900 901 etc and in the molecule.key the where named 9500 9501 etc
The file molecule.key is, in fact, the parameter file oplsaa.prm for the molecule