Re: minimization of the squared gradient

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon May 19 2008 - 06:40:33 CDT

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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