VMD-L Mailing List

From: Ali, Rejwan (rejwan.ali_at_mssm.edu)
Date: Tue Jan 11 2011 - 14:51:18 CST

In order to run a NAMD simulation of a receptor-ligand structure, I'm
having some issues with VMD Paratools and Gaussian.

The ligand structure is apperantly fine as viewed in VMD. However,
Gaussian complains about the input file as generated

by Paratools for the ligand for charge and multiplicity. Any clue to
how a Gaussian compatible input file can be written Paratools

so that after Gaussian Geomery optmization the log file can be imported
in Paratools to generate

parameters for the ligand ? We are interested to use Charmm force
field. Thank you.

 

Rejwan Ali