AMBER Archive (2004)

Subject: AMBER: Sander klambda question

From: Linda Prengaman (lindap_at_cmu.edu)
Date: Wed May 05 2004 - 17:14:22 CDT

Hello,
    I'm working on a thermodynamic integration project using Sander, and
I'm not quiet sure I understand conceptually why the klambda value
should be set to 4 when atoms are disappearing during the perturbation
process. Could someone please enlighten me? I understand
mathematically this value keeps the integral finite as lambda
approaches 1, but beyond that I'm at a loss.

Thank you,
Linda Prengaman
Carnegie Mellon University
Dept. of Chemistry
Class of 2006
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