minimize in FEP....

From: Raul Araya Secchi (
Date: Tue Apr 04 2006 - 13:53:41 CDT

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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