[gmx-users] Nonbonded 1-4 interactions
sunyoaprantar at gmail.com
Mon Jan 11 23:16:10 CET 2010
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?
Any insight will be greatly appreciated.
Thanks in advance,
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