[gmx-users] multiple electric fields

[David van der Spoel]

Den 2018-10-28 kl. 00:47, skrev Alex:
>> I would propose you add the constant in the code for now and work with 
>> it. If it works well please upload a redmine issues with a feture 
>> request.
>> You literally have to add somewhere
>> field = field + c
>> check src/gromacs/applied_forces/electricfield.cpp
>>
> Thanks for the file location, but this may turn into a bit of a 
> nightmare, because that value of c would need to be varied in sweeps, so 
> I suppose we will probably stick with LAMMPS for now. That said, of 
> course, I would really like to request this feature either in the form 
> of offset, or the ability to supply multiple statements for the same 
> vector component.
> 
> Alex
The mdp file also hosts "user" variables in the inputrecord, see
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html
If you set userreal1 in the mdp file to your desired value you can 
extract it in the code with some effort.

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se