[gmx-users] Addition of Energy Term

[David]

On Sun, 2005-03-20 at 20:22 +0530, Gaurav Porwal wrote:
> Dear Gromacs Users,
> 
> I wish to add an additional term in the energy function when the structure
> is being locally minimized. It is possible to calculation the analytical
> derivatives of this term.
> 
> Kindly enlighten as to how can it be done.

Has this question been answered?

Anyway, it depends on what kind of energy function it is.

> Regards,
> Gaurav
> 
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> 
>                            Gaurav Porwal
> 		    Senior Undergraduate Student
>  		  Department of Chemical Engineering
>                          IIT Bombay, Powai
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> 
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> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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