VMD-L Mailing List

From: kerexen_at_gmail.com
Date: Wed Apr 10 2013 - 10:41:22 CDT

Hello,
I am to setup a model environment for a PE100 chain in water. I have the
pure PDB file for coordinates, and I am doing this setup for study, with no
experience. I have done the topology part successfully with TopoTools.
Now I feel stuck at the point of ParaTool "File->Setup QM geometry
optimization" with two dead-ends, either waiting for the next release of VMD
with GAMESS support, or pay ~$6000 for Gaussian (not an option).
Please help me making the parametrization for NAMD modelling.
Regards,
Tibor Venyige