minimize in FEP....

From: Raul Araya (
Date: Wed Apr 05 2006 - 10:55:56 CDT




De: [] En nombre de
Raul Araya Secchi
Enviado el: Martes, 04 de Abril de 2006 14:54
Asunto: namd-l: minimize in FEP....


Dear NAMD users

Im performing some FEP calculations but I have some problems and doubts.

- If I put minimize in each window... does the minimizations goes according
to lambda? or is just a minimization of the hibrid (dual topology) without
considering the lambda valuie???

- have any one used the Overlap Sampling method of FEP with NAMD?

-what happens or what to do when some dE valuies are extremely High? just
erase them? or considder that the run failed?


Raul Araya

CGB-Universidad Catolica de Chile


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