On Thu, Aug 24, 2006, Andrea Bortolato wrote:
>
> I am doing some thermodynamic integration studies on a series of inhibitors
> (with amber9):
>
>
> 3-The perturbation in the complex gives the error vlimit exceeded already in
> the charge perturbation.
It's not quite clear what you mean by "the charge perturbation". Is the only
difference between the two states the charges...i.e. if you diff the two
prmtop files, everything is identical except for charges?
If there are other diffs, that might help identify the problem. If not, I
don't have an other ideas right now. [As a very wild guess, see what happens
if you turn off SHAKE; but if you really just perturbing charges, that
shouldn't matter.]
...dac
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Received on Sun Aug 27 2006 - 06:07:31 PDT
