[gmx-users] Error message in GROMACS
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 14 10:26:34 CET 2015
On 2015-01-14 10:22, Deep Bhattacharya wrote:
> Respected Sir,
> I have read up a lot on GROMACS webpages and the problems answered by
> you are extremely helpful. I have been facing this problem in computing
> violations of distance restraints and I get this error message , I will
> be extremely glad and indebted to you for your help.
> Program g_disre_d, VERSION 4.6
> Source code file: /data/software/gromacs-4.6/src/tools/gmx_disre.c,
> line: 189
> Fatal error:
> tpr inconsistency. ndr = 8, label = 9
Please keep discussion on the gmx-users list.
If your disre.itp was made by the xplor2gmx.pl script that is provided
with gromacs this should not occur. If you make the disre.itp in another
way you're basically on your own.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> r response.
> I have also attached my .top file for checking the correct input for the
> distance restraints.
> Please do help me out, I am extreme need for assistance.
> Awaiting your earnest response.
> *Deep Bhattacharya*
> *Post-Graduate Student (M. Pharm.) *
> *Molecular Simulations Group*
> *Department of Pharmaceutical Chemistry,*
> *Bombay College Of Pharmacy,*
> *[University of Mumbai]*
> *Mobile # +918976129616*
> /"Knowledge is power. Information is liberating. Education is the
> premise of progress, in every society, in every family.
> /* - Kofi Annan*/
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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