From: Raul Araya Secchi (arayasecchi_at_hotmail.com)
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?
CGB-Universidad Catolica de Chile
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