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On 4/29/2011 8:28 AM, Sanku M wrote:
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<div>Hi,</div>
<div> I was wondering whether someone can comment on what
vdw-cutoff scheme will be suitable when using a molecule
under OPLS/AA force field . Also, providing some details about
what cut-off value one should use will be really helpful.</div>
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<br>
Generally, one should use the cut-off scheme that was used in the
parametrization, unless some relevant subsequent work has
demonstrated that an alternative scheme works acceptably. So check
out the literature - you'll have to read and cite it eventually!<br>
<br>
One caveat is that there is broad acceptance for using PME
electrostatics rather than the plain cut-off schemes with which most
of the common force fields were parametrized. As such, one doesn't
need to reproduce the Coulomb cut-off, because that cut-off value
has a fundamentally different role. You can't reproduce a plain
cut-off scheme with PME (and wouldn't want to).<br>
<br>
Mark<br>
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