[gmx-users] g_disre and multiple tpb-file
spoel at xray.bmc.uu.se
Mon Jul 8 21:12:58 CEST 2002
On Mon, 2002-07-08 at 19:50, Paul Czodrowski wrote:
> Dear Gromacs-Community,
> I ran a MD on 3 processors with distance restraints and now I want to take
> a look at the violations of my restraints. For this purpose, g_disre seems
> to be the best choice.
> When I run g_disre, I get the following error message:
> "run input file full_index.tpb was made for 3 nodes, while g_disre
> expected it to be for 1 nodes."
> Then I try to convert my tpb-file via tpbconv, but again I get an error
> message or more exactly the computer dumps a core file. I also tried the
> switch -unconstrained (although it is the default...) but nothing changed.
try making a tpr file for 1 cpu using grompp
> Does anyone have an idea?
> Thanks so long,
> Paul Czodrowski
> Department of Molecular Pharmacology
> Biomedical Center
> Box G-B4, Brown University
> Providence, Rhode Island 02912 USA
> voice: +1 401 863 9841
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users