AMBER Archive (2005)

Subject: AMBER: Weighting of different restraint types?

From: pl (ladam_at_smbh.univ-paris13.fr)
Date: Fri Jan 07 2005 - 07:03:15 CST

Hi all,

Thanks first to all that answered my mails 'Hbonds restraints OK but
Dihedral restraints not applied'. Of course some MD resolved it...

I have a question on weighting restraints separately according to
their type (hbonds, dihedrals...).
Let's say during the MD I want to weight the HBond restraints smoothly
to their full rk2 and rk3 values while I want the torsion restraints to
their full potential.
I read in the manual the weight REST includes all restraints from
the RST file without distinction, or did I miss something?

Thank you all 

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| Patrick LADAM                   |                               |
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