From: Anna Modzelewska (amodzelewska_at_iimcb.gov.pl)
Date: Thu Oct 06 2005 - 02:37:14 CDT
Richard,
I've just tried and didn't have any problems with creation of psf using the top_all22_prot.inp file.
Could you send the script that you use as the input for psfgen and the output with error?
Anna
----- Original Message -----
From: Richard Wood
To: namd-l_at_ks.uiuc.edu
Sent: Tuesday, October 04, 2005 6:37 PM
Subject: namd-l: help generating psf files
I've just started using NAMD and VMD. I've run the
alanine example and it runs fine. However, when I try
to run something new, I can't create a psf using
psfgen. I've discovered that the problem is in the
reading of the file top_all22_prot.inp, which I
obtained from Alex Mackerrel's web site.
Is there a trick to getting psfgen to read this file?
I have even tried to read this file in and generate a
psf for alanine from alanin.pdb, but it can't find the
coordinates.
What am I doing incorrectly?
Richard
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