[gmx-developers] Re: Electric force

[David van der Spoel]

Aleksandr Morozenko wrote:
> Yes, that's why I wrote "electric" force, not "Coulomb" force :))
> Thank you so much! By the way, what about Coulomb interactions? I
> might need it as well.
> 
> David van der Spoel wrote:
>> Aleksandr Morozenko wrote:
>>> Hello!
>>>
>>> Where is the routine where Gromacs calculates the electric force
>>> acting on an atom?
>>>
>>> Thanks in advance,
>>> Alex.
>>>
>> src/mdlib/sim_util.c
>>
> (Assuming you men the electric field as specified in the mdp file,
> Coulomb interactions are more complicated).
Lots of files in src/gmxlib/nonbonded.
Most stuff is there already. If you think you need something different 
please describe what you want to do.

-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se