[gmx-users] tpbconv and tpr file problem...

[Mark Abraham]

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