Dear all, I performed an md simulation but it crashed at the beginning because according to it "system was exploding". Also when I tried to see the system by ngmx, there was no water anymore and it was only the molecule sitting in the box(after grompp and before mdrun it was a box of water plus the molecule)!!?? So from the information that I found in the mailing list I tried to do energy minimization step only for my system in vacuo. Obviously it was fine, however I got these results: --------------------------------- Steepest descents converged to Fmax < 1000 in 64 steps Potential energy = 1.9027975e+04 Maximum force = 6.3652850e+02 o atom 88 Norm of force = 1.6029111e+02 --------------------------------- So my question is should I continue with this potential energy or what. Please give me some suggestions?? Many Thanks in Advance/Jamie
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