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lammps-gran-kokkos/examples/PACKAGES/cgspica
alphataubio 62ac8d0ab3 fixes
2024-07-07 02:59:43 -04:00
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2024-07-07 02:59:43 -04:00

LAMMPS CG-SPICA example problems

Each of these sub-directories contains a sample problem for 
the SPICA (formerly called SDK) coarse grained MD potentials 
that you can run with LAMMPS.

These are the two sample systems

peg-verlet:	coarse grained PEG surfactant/water mixture lamella
		verlet version
		this example uses the plain LJ term only, no charges.
		two variants are provided regular harmonic angles and
		the SPICA variant that includes 1-3 LJ repulsion.

sds-monolayer:  coarse grained SDS surfactant monolayers at water/vapor
		interface.
		this example uses the SPICA LJ term with coulomb and shows
		how to use the combined coulomb style vs. hybrid/overlay
		with possible optimizations due to the small number of
		charged particles in this system