[gmx-developers] Disable electrostatics

[MURAT OZTURK]

Oh, thank you very much.

Murat


On Sun, Feb 23, 2014 at 9:03 PM, Erik Lindahl <erik.lindahl at scilifelab.se>wrote:

> If there are no charges on your particles Gromacs will already have done
> this by calling a kernel without electrostatics for you.
>
> Cheers,
>
> Erik
>
> On 23 Feb 2014, at 19:57, MURAT OZTURK <murozturk at ku.edu.tr> wrote:
>
> > 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 outdated question, but I am lost in the code.
> >
> > Thanks
> >
> > Murat
> >
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