Dear all,
I have a question regarding the partial charges calculation for a GAFF parametrization.
I have calculated them with two methods
GAUSSIAN+ resp (antechamber)
GAMESS US + resp
Using the same molecule, the same level, HF 6-31G I obtain different values.
Do you know how to fix this problem?
If you prefer I can put all the input commands.
Regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Nov 26 2020 - 10:00:04 PST
