On Wed, Nov 28, 2012, subramanian boopathi wrote:
>
> My structure contain small fragment of protein with drug
> molecules, which contains 114 atoms. i have successfully run two
> energy minimization process. unfortunately in case of heating
> process i have face vlimit exceeded error, i am not able rectify
> after multiple approaches, My input file is below
How did you construct the force field for this molecule?
>
> Initially i have set box size (18*18*18*) 5834 squab of angstrom when i
> gave input file as cut=8.0 angstrom.
This is not very clear: the two things you say ("set the box size" and "gave
input file as cut=8.0") are not the same thing. It would be far better to say
exactly what you did.
Vlimit errors generally come from problems in the force field. But if you set
the box in some unusual way, that could also cause the problem. Try to let us
know exactly what steps you took, and provide files that would allow someone
on the list to reproduce the problem.
...thanks...dave
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Received on Wed Nov 28 2012 - 06:30:01 PST
