[gmx-users] constrained minimization
David van der Spoel
spoel at xray.bmc.uu.se
Mon Sep 11 14:05:58 CEST 2006
이 선주 wrote:
> Dear All
> I just saw from the mailing list that David answered that the restrained
> minimization can be done and it is different from the constrained
> minimization. For the torsional parameter optimization, I think I need
> to run minimization after constraining torsion angles. Does anyone know
> the way to constrain the torsion angle during minimization?
this is not implemented I'm afraid. Do you have a reference describing
how to do it?
> Thank you in advance
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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