[gmx-developers] Disable electrostatics

[Shirts, Michael (mrs5pt)]

You can check to make sure by looking at the log file at the end of the run; it details which inner loops were used and how much computational power they took.

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821

From: MURAT OZTURK <murozturk at ku.edu.tr<mailto:murozturk at ku.edu.tr>>
Reply-To: "gmx-developers at gromacs.org<mailto:gmx-developers at gromacs.org>" <gmx-developers at gromacs.org<mailto:gmx-developers at gromacs.org>>
Date: Sunday, February 23, 2014 at 4:30 PM
To: Discussion list for GROMACS development <gmx-developers at gromacs.org<mailto:gmx-developers at gromacs.org>>
Subject: Re: [gmx-developers] Disable electrostatics

Oh, thank you very much.

Murat


On Sun, Feb 23, 2014 at 9:03 PM, Erik Lindahl <erik.lindahl at scilifelab.se<mailto: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<mailto: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 Sorry to bother everybody with such an outdated question, but I am lost in the code.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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