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? Any possible solution?
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