[gmx-users] enthalpy of CNT in water

M S 18crown10 at gmail.com
Thu Jan 16 16:56:05 CET 2014

Dear friends
We have perfomed MD simulation of (4,4) CNT in water. Then calculated free
energy of solvation using TI.
Can any body suggest how to extract enthalpy for the solvation so that
entropy can be evaluated.

Thanks in advance


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