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
Sunjoo
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--
David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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