On Thu, Jan 17, 2013, DEBOSTUTI GHOSHDASTIDAR wrote:
>
> Since the solvent is ionic in nature, I expect long
> range electrostatics and have used a cut off of 15.
This is wrong: all electrostatic interactions are always computed, regardless
of the value of cut. "cut" just determines the fraction of the interactions
that is done in direct space vs. that done in reciprocal space. You are just
wasting (lots of) time with such a big cutoff.
....dac
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Received on Thu Jan 17 2013 - 11:00:03 PST
