[gmx-users] Nonbonded 1-4 interactions
Mark.Abraham at anu.edu.au
Mon Jan 11 23:56:00 CET 2010
Santanu Chatterjee wrote:
> I am somewhat new to gromacs. I am trying to understand how Gromacs
> estimates scaled nonbonded 1-4 LJ interactions.
> I learned from the manual that if gen-pairs = yes, gromacs uses the
> general combination rule for nonbonded 1-4 LJ interaction
> with the factor fudgeLJ. But does Gromacs calculates the scaled 1-4 LJ
> interaction for all 1-4 pairs in the molecule? Or does it
> do it only for the entries under the [pairs] section in topology file?
> And what about Coulomb interactions?
See manual 5.3.4 and 5.7.1, and probably others.
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