[gmx-users] QM/MM simulations

Clinton King clintonking36 at chem.byu.edu
Mon Aug 29 21:36:16 CEST 2016

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

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