Re: minimization of the squared gradient

From: Victor Ovchinnikov (ovchinnv_at_MIT.EDU)
Date: Mon May 19 2008 - 10:24:28 CDT

I guess Krishnan wants to have the saddle points appear as minima of his
target function. (Note that what he is proposing will require second
derivatives.) This kind of thing is available in some packages e.g.
CHARMM.
Victor

On Mon, 2008-05-19 at 06:40 -0500, Peter Freddolino wrote:
> Hi Krishnan,
> it isn't exactly clear to me from what you wrote: Do you want something
> different from what you get by using the "minimize" command?
> Best,
> Peter
>
> Krishnan, Marimuthu wrote:
> > Dear all,
> >
> > Is it possible to use NAMD to minimize the squared gradient of the potential energy? I would appreciate If someone could provide me a script for doing this.
> >
> > Thanks.
> > Krishnan
> >
> > *************************************************
> >
> > Dr. Marimuthu Krishnan
> > Postdoctoral Research Scholar,
> > Center for Molecular Biophysics,
> > Oak Ridge National Laboratory,
> > PO Box 2008 MS6164,
> > Oak Ridge, TN 37831-6164,
> > Tel : 001-865-574-6123
> > Fax : 001-865-576-7651
> > E-mail : krishnanm_at_ornl.gov
> >
> > *************************************************
> >
>

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