Hi gmx-users, I'm currently using FEP introduce a small change in my molecule. As a first step, I'm simply removing the coulomb interactions for the part that's being transformed into dummies. No other interactions are being modified.
However, in my logfile I find: Bond Angle Proper Dih. Improper Dih. LJ-14 9.44315e+01 1.50317e+02 1.02598e+02 5.65505e+00 7.01417e+01 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -2.09477e+03 1.55917e+04 -5.21597e+02 -1.17294e+05 9.63595e+02 Potential Kinetic En. Total Energy Temperature Pres. DC (bar) -1.02932e+05 1.92182e+04 -8.37142e+04 2.99969e+02 -1.11454e+02 Pressure (bar) dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl 8.26672e-01 0.00000e+00 -4.21612e+01 0.00000e+00 1.50215e+01 dVrestraint/dl 0.00000e+00 My lambda vectors are: mass_lambdas = 0.00 0.00 0.00 0.00 coul_lambdas = 0.00 0.25 0.75 1.00 vdw_lambdas = 0.00 0.00 0.00 0.00 bonded_lambdas = 0.00 0.00 0.00 0.00 restraint_lambdas = 0.00 0.00 0.00 0.00 temperature_lambdas = 0.00 0.00 0.00 0.00 I'm a bit confused by the dVbonded/dl in the logfile. Seeing as I'm not doing anything to my bonded interactions, shouldn't that be zero? Thanks, Dries -- 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.
