[gmx-users] does the conformation cause this error?
Mark.Abraham at anu.edu.au
Wed Sep 13 08:47:13 CEST 2006
> hi all
> i have a problem:when i did the mdrun ,it stopped early for
> error:Maximum force = 9.0996275e+09 on atom 606
> Norm of force = 2.8519283e+08
> does this cause by the conformation?and how to resolve it?
Yes. You are probably simulating with a structure that is either
non-physical, or not energy-minimized before equilibration. If you
haven't tried working through some tutorial material, now might be a
good time to consider doing that.
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