[gmx-users] QM/MM simulations
mark.j.abraham at gmail.com
Mon Aug 29 21:46:55 CEST 2016
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.
On Mon, Aug 29, 2016 at 9:36 PM Clinton King <clintonking36 at chem.byu.edu>
> 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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