[gmx-users] problem with genion
David van der Spoel
spoel at xray.bmc.uu.se
Fri May 18 10:25:25 CEST 2007
OZGE ENGIN wrote:
> Hi gromacs-users,
> I have a problem with the simulation of a capped lysine residue.I followed the tutorial step by step. I added 1 Cl ion into my system in order to neutralize the overall charge by using genion, and then used the grompp command and I encountered with the following error:
> Program grompp, VERSION 3.3.1
> Source code file: toppush.c, line: 891
> Fatal error:
> moleculetype CU1+ is redefined
> What is the problem?
it is what it says...
probably you have include ions.itp twice.
> Thanks in advance
> Ozge Engin
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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://folding.bmc.uu.se
More information about the gromacs.org_gmx-users