[gmx-developers] Disable electrostatics

[Mark Abraham]

But I think the FFT part is not so helpful if one has chosen such a
coulombtype... Consult the end of the log file, anyway!

Mark
On Feb 23, 2014 8:03 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 outdated question, but I am lost in the code.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
> >
> > --
> > Gromacs Developers mailing list
> >
> > * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developersor send a mail to
> gmx-developers-request at gromacs.org.
>
> --
> Gromacs Developers mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developersor send a mail to
> gmx-developers-request at gromacs.org.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20140223/393b1f8a/attachment.html>