[gmx-users] vdw cutoff options for opls forcefield
Mark.Abraham at anu.edu.au
Fri Apr 29 02:04:44 CEST 2011
On 4/29/2011 8:28 AM, Sanku M wrote:
> 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.
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!
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).
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