[gmx-users] Re: reducing vdw radii

[David van der Spoel]

On Thu, 2004-07-08 at 10:57, Kia Balali-Mood wrote:
> Hi Uwe,
> 
> I suggest you goto
> 
> /usr/local/share/gromacs/top/
> 
> then perhaps login as ur root user, u can then use a text editor to change the
> approximate van der waals radius in "vdwradii.dat". Note all are in nm!
> 
but these are not used for force calculations, only for things like
genbox.

> cheers
> 
> Kia
> 
> > Message: 10
> > Date: Thu, 8 Jul 2004 09:43:08 +0200 (MEST)
> > From: "Uwe Richter" <quantix1 at gmx.de>
> > Subject: [gmx-users] reducing vdw radii
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Message-ID: <30163.1089272588 at www63.gmx.net>
> > Content-Type: text/plain; charset="us-ascii"
> >
> > Hi all,
> >
> > is there an easy way to effectively reduce the vdw radii of the
> > atoms of my system. I want to use that for some docking experiments.
> >
> > Thanks,
> > Uwe
> >
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> > End of gmx-users Digest, Vol 3, Issue 12
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> 
> 
> ******************************************************************************
> Kia Balali-Mood
> Laboratory of Membrane Biophysics
> Division of Veterinary Biomedical Sciences
> College of Medicine & Veterinary Medicine
> The Vet School
> University of Edinburgh
> Summerhall
> Edinburgh, EH9 1QH
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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