VMD-L Mailing List

From: bo baker (bo.bybaker_at_gmail.com)
Date: Tue Dec 16 2008 - 23:59:49 CST

Dear VMD:

I try to use Paratool to generate top file for the ligand. From Setup
QM Geometry optimization, a file named "xxx_opt.com is generated.
Based on the Paratool tutorial, one needs to run the QM Geometry
optimization by yourself. Here is my question: does the Paratool not
have the function for QM Geometry optimization? If so, which program
shound one to use to do the QM Geometry optimization?

Thank you very much

Bo