On Sat, Feb 08, 2014, Arjun Sharma wrote:
>
> Thanks for the reply. It usually crashes at the 81st step of 100 step
> minimization. However, it does work when maxcyc = nyc in minimization
> script. I am not sure if that is the right way to minimize.
I'm guessing you have water as a solvent, but you have not turned SHAKE
on. This can lead to failure of the type you see, where the hydrogen atom
of one water molecule gets too close to the oxygen of another, leading
to arbitrarily large negative electrostatic energies -- you can see that
happening in you simulation.
See if turning on SHAKE fixes things.
...dac
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Received on Sat Feb 08 2014 - 19:30:02 PST
