Hi, Unless there are no atoms in the QM region, the QM energy should not be zero.
Can you confirm that mdrun writes an input file (input.com)? and gaussian is executed? If not, has gromacs been compiled with QMMM support (GMX_QMMM_PROGRAM:STRING=gaussian)? Best, Gerrit Hi, Sadly, most of the QM/MM interfaces have been lacking a maintainer on the GROMACS side for quite a number of years. You should definitely be following http://wwwuser.gwdg.de/~ggroenh/qmmm.html closely. Mark On Mon, Aug 29, 2016 at 9:36 PM Clinton King <clintonkin...@chem.byu.edu> wrote: > 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! > -- 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.
