<p dir="ltr">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!</p>
<p dir="ltr">Mark</p>
<div class="gmail_quote">On Feb 23, 2014 8:03 PM, "Erik Lindahl" <<a href="mailto:erik.lindahl@scilifelab.se">erik.lindahl@scilifelab.se</a>> wrote:<br type="attribution"><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>
<br>
Cheers,<br>
<br>
Erik<br>
<br>
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 Sorry to bother everybody with such an outdated question, but I am lost in the code.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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