[gmx-users] Lagrange multipliers

[David van der Spoel]

On Mon, 2003-03-10 at 15:30, Ing. Vojtěch Spiwok wrote:
> 
> Dear Gromacs users/developers
> 
> 
> 
> I wonder to know if it is possible to extract Lagrange
> 
> multipliers lambda of constrained MD for each atom
> 
> over several snapshots on trajectory. I would want to
> 
> save this to separate file in some human-readable
> 
> form. Is it possible to extract this information after
> 
> completion of MD run from some output files (trajectory,
> 
> energy ...) ? Is it possible without modifying source
> 
> code and if not, could anybody suggest how the
> 
> source code should be modified.

check src/mdlib/update.c

> 
>  
> 
> Thanks
> 
>  
> 
> Vojtech Spiwok
> 
> ICT Prague
> 
> Czech Republic
> 
> biomikro.vscht.cz/groups/lab211/
> 
> 
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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