From: Axel Kohlmeyer (
Date: Tue May 15 2007 - 08:22:16 CDT

On Tue, 15 May 2007, SMAHANE CHALABI wrote:

SC> hi all,
SC> I would like to simulate gas, so i have to generate a pdb and a topology

which gas? what density, temperature etc.

SC> file of it. Has anybody already simulate it?

many people have simulated noble gases. a code (and inputs)
for simulating argon is bundled with and explained in most
introductions on classical MD. just pick up a text book on MD.
building a topology for a noble gas is trivial, since there
are no bonds, angles, dihedrals etc.


SC> Thanks,
SC> Smahane
SC> _________________________________________________________________
SC> Personnalisez votre Messenger avec

Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.