[gmx-developers] Lennard Jones and Electrostatic energies.

Berk Hess hess at kth.se
Fri Oct 10 14:40:14 CEST 2014


Hi,

We might need a wiki entry for this, since this is a question that keeps 
popping up, but it's unfortunately not easy to answer.

Berk

On 10/10/2014 02:37 PM, Mark Abraham wrote:
> Hi,
>
> The simple answer is "in most of them" :-) The non-bonded kernels 
> where they are computed come in lots of physics and hardware flavours, 
> and then there is a lot infrastructure that coordinates accumulating 
> them properly. We can point you in the right direction if we know what 
> you're trying to achieve, though.
>
> Mark
>
> On Fri, Oct 10, 2014 at 12:53 PM, IÑIGO SAENZ 
> <inigo.saenz01 at estudiant.upf.edu 
> <mailto:inigo.saenz01 at estudiant.upf.edu>> wrote:
>
>     Hi,
>
>     Does anyone know in which .C file are the LJ and Coulomb short
>     range interactions energies calculated, please?
>     I'm getting crazy studying the gromacs' source code and I cannot
>     find the right .C file where those calculations are made.
>
>     Iñigo Sáenz
>     Universitat Pompeu Fabra, Barcelona.
>
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