[gmx-users] Re: Gromacs-Orca QMMM LJ coefficients problem
minmatsoukas at gmail.com
Tue Jul 17 14:54:53 CEST 2012
the problem was solved at the end, please don't bother answering.
Following the advise of one of the Orca developers, Christoph, I changed
QMMMscheme to normal instead of ONIOM and disabled periodic boundary
Now the files are extracted normally.
for further reference, one should get in the working directory these files,
important for the calculation:
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