[gmx-users] free energy tutorial results

Robert fiske rfiske_ at hotmail.com
Fri May 25 16:12:24 CEST 2007

>>Please check your units: GROMACS uses kJ/mol, while the tutorial uses
>>kcal/mol, if I remember correctly. So there's a factor 4.2 between
>>those two.

Ah, that's much better, by making the conversion I now get -2.168 which is 
quite a bit closer.  Thanks for your help.  I know I can be prone to some 
stupid mistakes, but was wondering how I could miss the mark that badly when 
following step by step instructions.


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