Jamie Seyed wrote:
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 you used a wrong file at some point... name your files carefully, and
use them carefully.
Mark
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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