[gmx-users] editconf errors for isoleucine residue

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 21 09:23:33 CEST 2005

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 pdb
> 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 is
> using the digits after the decimal so perhaps the unit conversion part of the
> 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 there
> 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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