> > Hello, > > I wanted to know your ideas on calculation of heat of vaporization using a > single phase run rather than running two separate simulations for liquid and > gas! > > 1- Two separate simulations for liquid and gas > > DHvap = <Ugas> - <Uliq> + RT > > 1a: <total liquid potential> - <*total* potential of a single chain in vacu >> ( bond+angle+torsion + nonbonded interaction of chain with itself) > > or > > 1b: *<total liquid potential> - < intra potential of a single chain in vacu >> ( bond+angle+torsion) * > > 2- Single liquid phase run: (non need to run in vacu) > > 2a : DHvap = <total liquid potential> - < intra molecular potential terms in > liquid phase> (same liquid phase simulation by adding up bond+angle+torsion > terms) > > 2a: In other worlds *DHvap= <Uliq-nonbonded (vdw+electrostatics)> * > > In my case the latter definition is giving much more accurate results than > 1a. > > I would like to know your idea and comments on methods 1b and 2a. > > Appreciate your comments. >
What is your system? (1a) is what everyone does. -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- 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
