VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Jul 04 2013 - 13:17:54 CDT

Due to symmetry and redundant torsional angles, all dihedral parameters can be fit using the three torsional scans shown in the screencast.

Regards,
Christopher Mayne

On Jul 4, 2013, at 4:56 AM, Darre Castell, Leonardo wrote:

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