The Anisotropic Force-Matching Coarse-Graining data files

software

posted on 2025-03-18, 02:07 authored by Thi Lan Huong NguyenThi Lan Huong Nguyen

This depository contains atomistic and coarse-grained simulations of benzene and perylene:

atomistic-simulations: contains atomistic simulations carried out in LAMMPS
coarse-grained-simulations: contains coarse-grained simulations carried out in LAMMPS, using a modified S-function pair potential to describe non-bonded interaction between particles
data: ARDF, RDF and density analysis
LAMMPS-pair: LAMMPS code for pair modified S-function potential interaction

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Computational Chemistry Theoretical and Computational Chemistry not elsewhere classified

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