[gmx-users] A question regarding electrostatic and coulomb energies.
inigo.saenz01 at estudiant.upf.edu
Wed Jan 28 11:57:54 CET 2015
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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