From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Wed Mar 21 2007 - 07:05:52 CDT
Alessio,
Good question! Additionally, is it possible to specify that only
certain interactions
be calculated using the vdwGeometricSigma (with all others being calculated
with the Bertholodt rules)?
Regards,
Neelanjana
On 3/21/07, Alessio Alexiadis <sersunzo_at_yahoo.com> wrote:
>
> Hi everybody,
>
> If we have atoms A and B in a certain configuration and we provide in the
> parameter files the LJ parameters sigmaA, sigmaB, epsilonA and epsilonB,
> NAMD uses the Berhtelet-Lorenz rules to combine these parameters and
> calculate sigmaA-B and epsilonA-B. If you specify:
>
> vdwGeometricSigma yes
>
> it uses the geometric mean also for sigma. All this seems pretty
> straightforward. The question now is: is it possible to use some other
> user-specified values for sigmaA-B and epsilonA-B, which do not come from
> the geometric or arithmetic mean? Do somebody know if and how this is
> possible?
>
> Thanks
> Alessio
>
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-- **************************************** Neelanjana Sengupta, PhD student Dept. of Chemistry Univ. of California-Irvine Irvine, CA 92697 USA Phone: 1-949-824 9921 email: sengupta_at_uci.edu ****************************************
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