[gmx-users] Problem in genion
diego.enry at gmail.com
Wed Jun 6 15:26:25 CEST 2007
don't forger to search the archive at http://www.gromacs.org/search
before posting. As David said, it looks like that old genion+
gcc4.series compiler problem. (I also had it) Try compiling with
Have a nice day.
On 6/6/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> C.RAMYA wrote:
> > Hello,
> > I am facing a problem while trying to neutralize my molecule.
> > My molecule is a protein and after writing input file[.tpr] on seeing a
> > charge of 6.00000e+ i am trying to neutralize it by using 6 CL- ions. when
> > i have tried 'genion' for small molecules it was running fine,but for this
> > molecule it has been running since 2 days.
> > The only message being shown is that only 1 CL- has been introduced.Can
> > you please help me out with the necessary steps needed.
> > I am actually new to Gromacs,so please help me get through and if possible
> > suggest some good material.
> sounds like a compiler problem that has been fixed. what OS and copiler
> are you using?
> 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
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.
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