VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Oct 20 2010 - 13:57:18 CDT

Hi,
  I must have missed this email while I was out of town at a conference,
but I'm slowly going through my huge inbox and catching up on the emails
that nobody else already answered...

The PSF format used by NAMD (and psfgen) is a variant of the
X-PLOR PSF format. It differs from the CHARMM format in that
CHARMM stores parameter file atom type indices in the atom type
fields whereas NAMD and X-PLOR store strings there that are then
matched against the parameter files, to indicate the atom type.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Sep 22, 2010 at 01:18:45PM +0200, Jorgen Simonsen wrote:
> Hi all
>
> I am trying to generate a psf in the charmm format - no the xplor format.
> So I can generate the file using the parameter
>
> psf charmm x.psf
>
> the problem is that when I use this file further on it does not recognize
> it as a charmm psf file - I do not have access to charmm but should they
> not be identical? 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078