[gmx-users] QM/MM simulations

[Mark Abraham]

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 <clintonking36 at 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
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