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lammps/examples/USER/fep
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Evangelos Voyiatzis 1dbdadcf89
Add files via upload 		2019-01-14 09:53:10 +01:00
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C7inEthanol Add files via upload 2019-01-14 09:53:10 +01:00
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@13464 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-05-15 16:33:17 +00:00
README Update README 2019-01-14 09:43:13 +01:00

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.
  
* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol.
  The hexane is described by the lj/class2/coul/long/soft potential.