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<div>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.</div>
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<div>Best,</div>
<font face="Calibri,Verdana,Helvetica,Arial"><span style="font-size:11pt">~~~~~~~~~~~~<br>
Michael Shirts<br>
Assistant Professor<br>
Department of Chemical Engineering<br>
University of Virginia<br>
<a href="michael.shirts@virginia.edu">michael.shirts@virginia.edu</a><br>
(434)-243-1821</span></font></div>
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<span style="font-weight:bold">From: </span>MURAT OZTURK <<a href="mailto:murozturk@ku.edu.tr">murozturk@ku.edu.tr</a>><br>
<span style="font-weight:bold">Reply-To: </span>"<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>" <<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>><br>
<span style="font-weight:bold">Date: </span>Sunday, February 23, 2014 at 4:30 PM<br>
<span style="font-weight:bold">To: </span>Discussion list for GROMACS development <<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [gmx-developers] Disable electrostatics<br>
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<div dir="ltr">Oh, thank you very much.
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<div>Murat</div>
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<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Sun, Feb 23, 2014 at 9:03 PM, Erik Lindahl <span dir="ltr">
<<a href="mailto:erik.lindahl@scilifelab.se" target="_blank">erik.lindahl@scilifelab.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If there are no charges on your particles Gromacs will already have done this by calling a kernel without electrostatics for you.<br>
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Cheers,<br>
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Erik<br>
<div class="HOEnZb">
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On 23 Feb 2014, at 19:57, MURAT OZTURK <<a href="mailto:murozturk@ku.edu.tr">murozturk@ku.edu.tr</a>> wrote:<br>
<br>
> Hello everybody,<br>
><br>
> 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?<br>
><br>
> 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.<br>
><br>
> If this is not straightforward, what would be the most cost-efficient way of calculating zero electrostatic forces (user vs. cutoff vs. pme) .<br>
><br>
> Any advice is much appreciated. Sorry to bother everybody with such an outdated question, but I am lost in the code.<br>
><br>
> Thanks<br>
><br>
> Murat<br>
><br>
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