[gmx-users] the result of the free energy

[bipin singh]

First you should go through the literature related to free energy
calculations:

http://www.alchemistry.org/wiki/Intermediate_States
http://www.ncbi.nlm.nih.gov/pubmed/23034753


On Thu, Apr 10, 2014 at 8:10 PM, jane <348363213 at qq.com> wrote:

> Hi all,
> when i calculate the free energy of a molecule, the result is as the
> picture
> . i do not understand the true meaning. what is the relationship between
> dH/d(lambda) the .xvg file got and the free energy ? and what is the
> meaning
> of the lambda ? thank you in advance.
> <http://gromacs.5086.x6.nabble.com/file/n5015785/Screenshot-2.png>
>
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-- 
--------------------
Thanks and Regards,
Bipin Singh
CCNSB, IIIT-H <http://researchweb.iiit.ac.in/~bipin.singh>