VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri May 05 2006 - 09:42:18 CDT

Marc,
  Which version of VMD are you running? ('vmdinfo version' will tell you
if it's not clear)
The PSF files written by VMD atom selections (in the current version)
will lack angles, dihedrals, impropers, and cross-terms. Also, there's
no "charmm" keyword currently. The right syntax is:
  set sel [atomselect top all]
  $sel writepsf test.psf

Thanks,
  John stone
  vmd_at_ks.uiuc.edu

On Fri, May 05, 2006 at 03:02:37PM +0100, MW Van der Kamp, School of Chemistry wrote:
> Hi,
>
> >From what I thought and previous posts, one should be able to write a
> psf-file in CHARMM format by making a selection of all atoms ('set all
> [atomselect top all]') and then use the following:
>
> $all writepsf charmm test.psf
>
> When I try this however, I get 'atomselection: improper method:
> writepsf'... What am I doing wrong?
>
> Thanks in advance for any help,
> Marc
>
> ---------------------------------------------------
> Marc van der Kamp, PhD-student
> School of Chemistry, Research group of Dr. Adrian Mulholland
> University of Bristol
> E-mail: Marc.vanderKamp_at_bristol.ac.uk
> 

-- 
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