RE: Simulating air with NAMD

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Sun May 06 2007 - 14:37:03 CDT

For what purpose do you want to do this? I calculated at standard temp and
pressure that you would only have 13489 molecules of "air" in a cube 100 Ang
on each side which would be pretty sparse. I don't think the CHARMM
forcefield was parameterized for such simulations.

 

 

  _____

From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
Of Lechuga, Javier
Sent: Sunday, May 06, 2007 10:05 AM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Simulating air with NAMD

 

Hello,

 

How could I find a way to simulate air with NAMD?. I mean pdb, psf and prm
files.

 

Thank you

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