Re: CHARMM Lorentz-berthelot mixing rules

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Mon Oct 18 2010 - 11:38:12 CDT

Yes, as is standard for the CHARMM force field NAMD uses arithmetic mean
for sigma, geometric mean for epsilon by default. You can change this by
adding "vdwGeometricSigma yes" in the config file to support, e.g., OPLS.

-Jim

On Mon, 18 Oct 2010, divya nayar wrote:

> Hi,
> I wanted to know whether NAMD uses Lorentz-Berthelot mixing rules in CHARMM
> for field by default or not. If not, where in the parameter file can I make
> the changes in order to incorporate these rules?
>
> Thanks,
> Divya
>

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