[gmx-developers] Additional term in force Calculation
David van der Spoel
spoel at xray.bmc.uu.se
Tue Feb 13 17:09:19 CET 2007
Gleb Solomentsev wrote:
> 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.
check src/mdlib/simutil.c where there already is an electric field.
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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