On Fri, Nov 10, 2006, Rachel wrote:
> >> vlimit exceeded for step 0 ; vmax = Infinity
You could try the "checkoverlap" command in ptraj to see what it says.
(For your system, you will probably have to the the minimum value lower than
the default value.)
Are you still getting a situation where the bond energy in the first step of MD
is different than the last step of minimization?
Beyond that, trying to make a small system that also fails might help identify
what is going on. It may be necessary to print out the velocities and forces
on the first step to find out where the Infinity is coming from.
...good luck...dac
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Received on Sun Nov 12 2006 - 06:07:35 PST
