Den 2018-10-01 kl. 17:23, skrev Geoffrey Hutchison:
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:
…
However this does not help when using the above statement in gromacs. Anything
we have forgotten?
My guess, without having time to look at the code this morning, is that plugins
are not being loaded. Try initializing an OBConversion object. This forces
plugin loading.
-Geoff
The plugins are loaded, but not the force fields. We already have a conv
object before that but I will play with it more.
--
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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