On 15/03/2012 5:33 AM, Anthony Cruz Balberdi wrote:
Hi Users:
I was trying to calculate the energy contribution of an specific ion
in my simulation. After extract a given frame from the simulation, I
recalculate the energies of this frame with mdrun -rerun. Then I used
tpbconv and editconf to create a new gro file and a new tpr without
the ion. I tried to run mdrun -rerun with this new files but the mdrun
stops with the following error:
Program mdrun, VERSION 4.5.5
Source code file: domdec_top.c, line: 744
Software inconsistency error:
Not enough position restraint coordinates
What could be the problem?
Probably some [moleculetype] now has insufficient atoms to cope with its
position restraints, which apparently weren't edited (correctly) by the
tpbconv subset procedure.
Any possible solution?
Probably depends on your use of position restraints, which would have
been a good thing to have included in your original post....
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
