| 1:46:30 AM PST - Fri, Nov 15th 2013 |
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Hi,
I am trying to understand free energy calculation in NWChem.
In NWChem documentation the free energy difference between two states is approximated as a sum of internal QM contribution and solvation free energy. I called this as 'practical free energy computation'.
However, in the paper JCP-2007.127.051102 written by Marat et.al, proposed a thermodynamic cycle to perform free energy calculation. I called this as 'theoretical free energy computation'.
Any suggestion is appreciated. Thanks.
Jingbo
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