From: Mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Wed Jul 22 2015 - 02:25:40 CDT
I want to calculate free energy of solvation for a ligand in
water using FEP method in NAMD. I read the following post in mailing list,
in which free energy solvation of methyl alchol is calculated as shown
Asolv(MeOH) = A*(MeOH, vacuum) - A*(MeOH, water)
where Asolv solvation free energy
A* be the free energy of anihilation.
My question is as follows,
Is it not enough if we calculate the
MeoH+water ------ dummy+water.
Doesn't this corresponds to free energy of solvation of MeOH?
Thanks & Regards,
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