[gmx-users] Re: gmx-users
yas102 at psu.edu
Thu Apr 21 14:34:58 CEST 2005
This is Gromacs 3.2.1 on a Linux platform.
On Thu, 21 Apr 2005 12:00:18 +0200, gmx-users-request at gromacs.org wrote:
> Date: Thu, 21 Apr 2005 09:23:33 +0200
> From: David van der Spoel <spoel at xray.bmc.uu.se>
> Subject: Re: [gmx-users] editconf errors for isoleucine residue
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <1114068213.23209.9.camel at vangogh>
> Content-Type: text/plain
> On Wed, 2005-04-20 at 22:59 -0400, YOLANDA SMALL wrote:
> > Hello,
> > I used the editconf utility to convert a file from pdb to gro and back to
> > again. There appears to be an error in converting the units and it only
> > happens with the isoleucine residue on a 365 residue protein. The .gro file
> > using the digits after the decimal so perhaps the unit conversion part of
> > code is malfunctioning. I have attached the section of the files for you to
> > see. Is this a known problem? Has anyone else encounterd this problem? Is
> > a fix for it?
> which version of gromacs on which platform is this?
> 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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