AMBER Archive (2005)

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

From: pl (ladam_at_smbh.univ-paris13.fr)
Date: Mon Jan 10 2005 - 03:27:19 CST


Dear David,
I did not see this at first in the manual, sorry.
Thanks a lot for the help
 
Le vendredi 07 janvier 2005 à 16:06 -0800, David A. Case a écrit :
> 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
>

-- 
------------------------------------------------------------------
| Patrick LADAM                   |                               |
| Laboratoire CSSB                |     THE BIG BANG THEORY:      |
| UFR SMBH                        |                               |
| 74 rue Marcel Cachin            |   In the begining there was   |
| 93017 Bobigny CEDEX             |        nothing at all.        |
| >>> NEW e-mail: <<<             |                               |
| ladam_at_smbh.smbh.univ-paris13.fr |      Then, it exploded...     |
| Tel: 01 48 38 77 26 / 76 85     |                               |
| Fax: 01 48 38 77 77             |                               |
------------------------------------------------------------------

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