[gmx-users] Re: Free energy calculation question

[Fabian Casteblanco]

Thanks Justin!

On Wed, Aug 31, 2011 at 11:24 AM, Fabian Casteblanco
<fabian.casteblanco at gmail.com> wrote:
> 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
>



-- 
Best regards,

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