AMBER Archive (2004)

Subject: Re: AMBER: About TI with sander

From: David A. Case (
Date: Mon Jul 05 2004 - 10:31:23 CDT

On Sun, Jul 04, 2004, Chunhu Tan wrote:
> Thank you very much for your help! Now, I am working on Dr. Case's script:
> My question is, why not including 0 and 1 in clambda set? As the manual
> says (P133), if klambda>1, whether there is dummy atom or not will be ok.

I don't think the manual says that(?). It should say that you need klambda
>=4 if you have dummy atoms. Whether you wish to include clambda=0,1 in
you points depends on how you choose to construct the quadrature that
estimates the integral.

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