[gmx-users] editconf errors for isoleucine residue

[David van der Spoel]

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.
________________________________________________________________________
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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