RE: minimization of the squared gradient

From: Krishnan, Marimuthu (krishnanm_at_ornl.gov)
Date: Mon May 19 2008 - 08:56:31 CDT

Hi Peter,
 
Yes. The "minimize" command minimizes the potential energy (U) of the system. I would like to minimize the squared gradient ([dU]^2) of the potential energy. This way, the system can be quenched to a stationary point (This can correspond to a minimum or a saddle).
 
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

*************************************************

________________________________

From: owner-namd-l_at_ks.uiuc.edu on behalf of Peter Freddolino
Sent: Mon 5/19/2008 7:40 AM
To: Krishnan, Marimuthu
Cc: namd-l_at_ks.uiuc.edu
Subject: Re: namd-l: minimization of the squared gradient

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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