all-atoms

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LAMMPS inputs and data files

python polymer simulation atomic inputs scripts molecular-dynamics octave graphene ions lammps molecular water soft-matter all-atoms lammps-input

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

Analyze two-component nanoparticle properties for classical molecular dynamics simulations

Offical repo for work "Scaling-Aware Adapter for Structure-Grounded LLM Reasoning", model Cuttlefish, accepted by ICML 2026.

GROMACS tutorials and exercises.

molecular-dynamics gromacs all-atoms

Multiscale (Coarse-Grained, All-Atom, ML/MM) Interactive Molecular Dynamics Simulation in PyMOL

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