[gmx-developers] Disable electrostatics

MURAT OZTURK murozturk at ku.edu.tr
Sun Feb 23 19:57:28 CET 2014

Hello everybody,

I am working on an ancient (4.5) slightly modified version of gromacs to
run a coarse grained simulation. I am wondering if there is a simple way to
disable electrostatics completely e.g. by removing some lines of code
without fiddling with the whole thing?

My model has no electrostatic interactions involved, so I am currently
setting all charges to 0, but I am hoping I can save some flops by
disabling the electrostatic loop from the code.

If this is not straightforward, what would be the most cost-efficient way
of calculating zero electrostatic forces (user vs. cutoff vs. pme) .

Any advice is much appreciated. Sorry to bother everybody with such an
outdated question, but I am lost in the code.


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