AMBER Archive (2004)

Subject: Re: AMBER: klambdas and Weights for Gaussian Quadrature

From: David A. Case (
Date: Tue Oct 12 2004 - 18:37:11 CDT

On Tue, Oct 12, 2004, Nelson Fonseca wrote:
> I would like to know if the weights for gaussian
> quadrature for dV/dL for TI given in the manual could be
> used for any value of klambda or if they are only valid
> for linear mixing, klambda=1.

Those weights are just from a standard math book; they have nothing to do
with Amber or free energy, etc.

However, with larger values of klambda, you should plot out the behavior
of your integrand to see how smooth it is, and how many points are likely
to be required to get a good value for the integral. Sometimes, just using
Simpson's rule is easier than going for Gaussian integration.


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