Is is true that the gau script available at http://wwwuser.gwdg.de/~ ggroenh/qmmm.html only works with gromacs versions < 5?
-- Clinton King Graduate Student Chemistry Department Brigham Young University > > > 5. Re: QM/MM simulations (Mark Abraham) (Groenhof, Gerrit) > > 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. > > End of gromacs.org_gmx-users Digest, Vol 148, Issue 108 > ******************************************************* > -- 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.