[gmx-developers] Non bonded energy terms

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 16 20:33:05 CEST 2002

hOn Tue, 16 Apr 2002, Vibin R wrote:

>	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.    
The 1-4 interaction (between fourth neighbors, see manual)
are computed and stored separately. They are not added to LJ, as you could 
compute by summing all potential energy terms

SR means short range
LR means long range 
e.g. if you use PME or twin range

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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