user defined L-J parameters

From: Alessio Alexiadis (
Date: Wed Mar 21 2007 - 05:18:17 CDT

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?

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