[gmx-users] Free energy calculation question

[Fabian Casteblanco]

Hello Justin,

I'm calculating the free energy of a drug in an alcohol solvent.  I
have a question referring to your free energy tutorial.  You mentioned
that decoupling of electrostatic interactions is linear and decoupling
of vdW can vary.  Is this true for your case of methanol in water or
for all cases?  When I ran my system of drug in ethanol solvent, I got
a non linear dG for both electrostatic and vdW.  Also, is there no
need to find dG of cav ( the free energy required to form the solute
cavity within the solvent) ?  I have attached some graphs.

Thanks for your help.  Your tutorial was extremely useful.

--
Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering PhD Student
C: +908 917 0723
E:  fabian.casteblanco at gmail.com
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