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

[IÑIGO SAENZ]

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.