fep file

From: Deborah Jameson (debyjameson_at_yahoo.com)
Date: Mon Jul 25 2005 - 11:10:54 CDT

• Next message: Kyle Gustafson: "NAMD on dual opterons"
• Previous message: Jason Lee: "CCS ERROR during simulation"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi
 
I did a simulation for obtaining free energy perturbation. after running the model,I found out that the results are very sensitive to the positions of colomns of data in fep file(specially the B colomn) and results vary very much with changing the position of this colomn or other colomns or even one data(e.g. -1 in B colomn).
I am really uncertain about the results and want to ask if you know how it is possible to be sure about the validity of the results and how to set the data correctly in the fep file ?
 
Best Wishes
Deb

                
---------------------------------
 Start your day with Yahoo! - make it your home page

• Next message: Kyle Gustafson: "NAMD on dual opterons"
• Previous message: Jason Lee: "CCS ERROR during simulation"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:44 CST