I'm performing a QM/MM (using Gaussian 09 and Gromacs 5.1.2) simulation of a single molecule of octanol in a box of water. In examining the standard output, it appears that call to Gaussian is proceeding as expected, but looking at the log file, it doesn't appear that quantum energy is being communicated correctly, ie the output looks like the following:
Step Time Lambda 7000 7.00000 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Quantum En. 2.45033e+04 -1.74106e+02 -1.86935e+05 6.68753e+01 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pres. DC (bar) -1.62539e+05 3.00966e+04 -1.32443e+05 2.97582e+02 -2.34549e+01 Pressure (bar) Constr. rmsd -7.37300e+01 8.07450e-06 Notice that the entry for Quantum En. is 0.000. Has anyone else seen this problem before? If so, what did you do about it? -- Clinton King Graduate Student Chemistry Department Brigham Young University -- 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.