[gmx-users] vdw cutoff options for opls forcefield

[Mark Abraham]

On 4/29/2011 8:28 AM, Sanku M wrote:
> Hi,
>   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).

Mark



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