Hi, we are trying to implement the babel force field code into gromacs
but face a weird problem. In summary, we copied the relevant lines from
obenergy.cpp:
auto *ff = OpenBabel::OBForceField::FindForceField(forcefield);
The practically same code works in obenergy but not in our code, the
problem is that the force field can not be found.
In order to make obenergy work, environment variables have to be set:
BABEL_DATADIR=/usr/local/share/openbabel
BABEL_LIBDIR=/usr/local/lib/openbabel/2.4.90/
However this does not help when using the above statement in gromacs.
Anything we have forgotten?
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
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