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sjplimp 944b898d71 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-09 15:35:51 +00:00
..
CC-CO git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-09 15:35:51 +00:00
CH4-CF4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-09 15:35:51 +00:00
CH4hyd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-09 15:35:51 +00:00
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-09 15:35:51 +00:00

README 

compute fep examples
====================

* `CH4hyd` -- free energy of hydration of methane (very simple). FEP
  and TI methods.

* `CH4-CF4` -- free energy difference of transforming methane into
  perfluoromethane, in water (simple). BAR method.

* `CC-CO` -- free energy difference of transforming ethane into
  methanol, in water (more complex). FEP, TI and BAR methods.