[gmx-developers] Non bonded energy terms
Vibin R
vinu at btc.iitb.ac.in
Tue Apr 16 11:37:58 CEST 2002
Hi
While calculating energy terms with g_energy,there are two terms
each for nonbonded interaction energies. For LJ, there is LJ-14, and LJSR,
and similarly for coulombic, coulomb1-4, and coulombSR. Please explain
how the two terms are calculated, and i would like to know whether both
terms are mutually exclusive or whether coulomb 1-4 interaction energies
are included in coulomb SR.
I guess, LJ-14, is 1-4 interaction energy and SR term is for
subequent residues. But i am not very sure about this. Please confirm.
Thanking you
affly
vibin
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Vibin Ramakrishnan
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IIT Bombay
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