Dear all, I want to study a system consisting of water, methane and CO2. I will use TIP4P/Ice , OPLSAA and EPM2 models respectively for the components .
My problem is, how do I make a choice of the cutoff lengths, for a system which uses different molecular models which were parametrized individually at different cutoff values. I am not sure whether I should use the LJ and Coulomb cutoff values to the OPLSAA forcefield which I would be using. The paper about EPM2 (J.Phys.Chem. Vol. 99, N0.31, 1995) mentions cutoff values of 1nm, whereas the article (J. Chem. Phys. 122, 234511,2005) about TIP4P/Ice model mentions an LJ cutoff value of 0.85nm. To add to my confusion, in Justin's manual on free energy calculation which used OPLSAA forcefield with TIP3P water model, cutoff lengths 1.0 and 0.9nm are used for coulombs and vdW interactions, whereas, article (J. Phys. Chem. B 2012, 116, 14115-14125) which uses OPLSAA again but with a TIP4P-Ew model for water uses slghtly different values (rvdw=0.95 and coulomb = 0.85nm) . Please let me know what you think. Regards, Sujith. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.