Dear all, I'm trying to calculate solvation free energy for an ALANINE molecule in water with the usual method: I calculate dG/dlambda for different values of lambda and then integrate. I start with my molecule fully interacting with solvent (water SPC) and then decouple the solute-solvent Coulombic interaction while leaving LJ parameters unchanged. As much as I know this part should not give problems since the singularities shows up when decoupling Lennard-Jones. My curve is actually spike free but dG/dlambda shows deviations up to 10 kjoule/mol).
As for the LJ decoupling,I cannot obtain a smooth curve and dG/dlambda has large deviations even if I use sc_alpha = 0.5 and sc_power = 1 as suggested by Shirts. I use OPLS-AA forcefield I think that there is probably something that I am missing but i don't know what. Paolo _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
