On Wed, Sep 16, 2015, Bala subramanian wrote:
>
> However a trial with serial sander and
> sander.MPI gave me the following error pasted below.
>
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 0 643 1307 1308
>
> Note: This is usually a symptom of some deeper
> problem with the energetics of the system.
As the error message indicates, the problem is somewhere else. If the test
cases work, then you probably have bad energies, but we have no information to
help very much in tracking this down. Did you run energy minimzation before
trying MD?
...dac
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Received on Wed Sep 16 2015 - 06:00:09 PDT
