have you minimized the structure first? can you do "normal
MD" on this one too, not the protonated and hydrated one?
try to only change 1 thing at a time or else it is hard to track
down the problem.
your heating phase will be very fast and that can cause lots
of problems, especially with a poor initial structure.
why not add a step to heat to 600K over some period
of time?
carlos
> I have also done the normal MD on the same structure which went fine, but
> in this case I have protonated it and also hydrated it.
>
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Received on Mon May 17 2004 - 18:53:00 PDT
