[gmx-users] energy minimization

Jamie Seyed jamie.seyed at gmail.com
Wed Aug 12 02:38:01 CEST 2009

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
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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