[gmx-users] A question regarding electrostatic and coulomb energies.

[Mark Abraham]

Hi,

Energy groups are your friend. See manual and
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy

Mark

On Wed, Jan 28, 2015 at 11:57 AM, IÑIGO SAENZ <
inigo.saenz01 at estudiant.upf.edu> wrote:

> Hi all,
>
> Is there any way to tell gromacs only to calculate the VDW and Coulomb
> energies between the pairs of atoms that I ask it?
> Lets imagine that I have a system composed of 10000 atoms, with its bonds,
> angles, dihedrals and so on, but I only want that gromacs calculates the
> vdw and coulomb energies of pairs of atom 1-10, 2-8 and 3-16 for example,
> ignoring the rest.
>
> I ask this strange question because I've got a system (atoms, atomtypes,
> bonds, angles, dihedrals) ,a list of exclusions and a list of pairs of
> atoms whose energies must be calculated and I don't know how to set up the
> .mdp file to calculate this, I'm completely lost!!
>
> Thank you very much in advance.
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