VMD-L Mailing List
From: Darre Castell, Leonardo (leonardo.darre_castell_at_kcl.ac.uk)
Date: Thu Jul 04 2013 - 06:56:16 CDT
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Hi, I have a question regarding the ffTK tutorial using pyrrolidine as example. In the dihedral angles parametrization procedure only three torsions are selected for the QM scan, but parameters for more than three dihedral angles are obtained during the optimization process, so not all the torsional angles has to be scanned? That means that the set of parameters for all the dihedrals are obtained from a subgroup of them?
Thanks a lot in advance,
Leonardo
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