[gmx-users] how to remove an energy contribution in gromacs?

Mark Abraham Mark.Abraham at anu.edu.au
Mon Aug 6 14:56:23 CEST 2007

Jones de Andrade wrote:
> Hi all.
> Well, I'm trying to calculate an <E> energy from my simulations, where 
> <E> here stands only for the sum of *intermolecular* vdw and coulombic 
> terms, and LJ(1-4) and coul(1-4). This means that I should find a way to 
> exclude any "1-5", "1-6", "1-7" and so on contributions for coulombic 
> and vdw energies, which I guess are included in the SR terms if the rcut 
> is long enough.

If you define each molecule as an energy group, then GROMACS will report 
all the self vdW and Coulomb terms, and all pairwise terms and you can 
add up whatever ones you want. This won't work if you have more than 256 
molecules, though.


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