VMD-L Mailing List

From: Diego Javier Alonso de Armiño (diegoarmino_at_gmail.com)
Date: Mon Apr 26 2010 - 13:59:49 CDT

Hi everybody!

I'm performing some QM-MD simulations of a small inorganic molecule using
GAMESS. But GAMESS' trajectory files are unsupported by VMD. Obviously it
would be wonderful if I could count with vmd for the analysis of results. So
I was thinking that given that I have some knowledge of Perl scripting,
maybe I could convert gamess trajectory files to something VMD can
recognize. Despite some digging, though, I couldn't figure out which format
would be most convenient to convert it to, as all seem to require the
specification of a set of parameters (which are irrelevant in a quantum
mechanical simulation).
Can anyone recommend a curse of action? Is there any trajectory format that
doesn't require the specification of a parameter set? If not, Is there a way
to generate a valid prmtop file (in the case of Amber format) for a QM MD
run?

Thank you very much for your valuable time! And greetings from Tucumán,
Argentina

Diego Javier Alonso de Armiño