[gmx-developers] Disable electrostatics

[Erik Lindahl]

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 Sorry to bother everybody with such an outdated question, but I am lost in the code.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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