[gmx-users] QM/MM simulations
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
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
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
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?
Brigham Young University
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