Thanks Justin! On Wed, Aug 31, 2011 at 11:24 AM, Fabian Casteblanco <fabian.castebla...@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.castebla...@gmail.com >
-- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: fabian.castebla...@gmail.com -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
