AMBER Archive (2005)

Subject: Re: AMBER: Weighting of different restraint types?

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 07 2005 - 18:06:37 CST

On Fri, Jan 07, 2005, pl wrote:
>
> 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?

Each restraint weight can be varied individually by setting the r2ka and r3ka
variables...see the Users' Manual. So it would not be hard to keep the
torsions restraints constant and let the h-bond restraints vary with time.

...good luck...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu