Re: Keyword to start FEP calculation in NAMD 2.7b1

From: Chris Harrison (char_at_ks.uiuc.edu)
Date: Fri Apr 10 2009 - 15:41:05 CDT

Govardhan,

You are correct. The keyword should be "fep" and not "fepOn". Thanks
for letting us know.

C.

--
Chris Harrison, Ph.D.
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
char_at_ks.uiuc.edu                          Voice: 217-244-1733
http://www.ks.uiuc.edu/~char              Fax:   217-244-6078
govardhan reddy <greddy1_at_umd.edu> writes:
> From: govardhan reddy <greddy1_at_umd.edu>
> Date: Fri, 10 Apr 2009 16:22:30 -0400
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: Keyword to start FEP calculation in NAMD 2.7b1
> Return-Path: char_at_halifax.ks.uiuc.edu
> Message-Id: <139D57C0-81C6-41C7-BC11-782FD4227A4B_at_umd.edu>
> X-Spam-Status: No, score=-2.6 required=5.0 tests=AWL,BAYES_00 
> 	autolearn=unavailable version=3.1.7-0+tcb1
> 
> Dear NAMD developers,
>
> The documentation for NAMD2.7b1 says that the keyword to switch on FEP  
> calculations is fepOn. The examples  of input files in the documentation 
> also use  "fepOn  On" . However namd2.7b1 gives me an error saying that 
> the keyword fepOn is unrecognizable. However the simulation runs without 
> an error if I just use "fep   on"  instead of "fepon on" .  I suspect 
> fepOn is a  typo in the documentation.
>
> Thanks
> G.Reddy
>
> ***************************************************
> Govardhan Reddy
> Research Associate
> Institute for Physical Science and Technology
> University of Maryland-College Park
> College Park, MD - 20742
> Phone: +1-301-405-4822
> Fax: +1-301-314-9404
>

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