[gmx-developers] Additional term in force Calculation

[David van der Spoel]

Gleb Solomentsev wrote:
> Hi,
> 
> I am beginning to work on integrating an E/M field into the my GROMACS 
> simulations and  I  need to edit the force calculations. I  have found 
> an old email to the list /[gmx-developers]Regd. Changing force 
> calculation /which listed the source files one needed to edit to change 
> the calculation. However, this is an old post and one of the files, for 
> non-bonded interactions /fnbf.c/, I am no longer able to find.
> 
> I am wondering how to go about changing the force calculations with the 
> latest distribution of GROMACS.
> 
> Thanks,
> Gleb
> 
check src/mdlib/simutil.c where there already is an electric field.

-- 
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://folding.bmc.uu.se
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