On Thu, Sep 23, 2010, Justine Shaw wrote:
> Hope you can help me solve a tiny problem I am having with a simulation. I
> am simulating a bis(N-methylimidazole)- meso-tetraphenyl iron porphyrin in
> water. I keep getting shake errors even when i heat the structure slowly
> using NMR constraints.
There is likely to be something odd about the force field. Can you minimize
the structure OK without shake? Does MD work ok without shake? What time
step are you using?
I think the shake error message tells you which bond had the problem. Can
you look at the structure in that part of the molecule to see if there is
anything funny going on?
...good luck...dac
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Received on Thu Sep 23 2010 - 13:30:05 PDT
