[gmx-users] Re: Creating an infinite sheet of graphene

Valentina valentina.erastova at durham.ac.uk
Thu Aug 29 13:43:11 CEST 2013


I have no answer to this question, sorry.

But I am trying to simulate the layered structure (also with
periodic_molecule = yes)

I am getting error:

Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+01
   Number of steps    =          500

A list of missing interactions:
          exclusions of    535 missing     48

Program mdrun, VERSION 4.5.5
Source code file: domdec_top.c, line: 173

Software inconsistency error:
Some interactions seem to be assigned multiple times
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

While I do not have this problem when simulating without periodic_molecule =

I think this is along similar lines of problem,
Thank you!

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