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Bruce's Projects

automd.py icon automd.py

An asistant for automating your molecular dynamics

autopoly icon autopoly

Automatic generation of LAMMPS data file for atomistic simulations of molecular and polymeric materials

craftplot icon craftplot

craft your matplotlib plots for scientific publication

diffrax icon diffrax

Numerical differential equation solvers in JAX. Autodifferentiable and GPU-capable. https://docs.kidger.site/diffrax/

jax-md icon jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

lammps2votca.py icon lammps2votca.py

convert lammps data file to votca topo.xml file and create the mapping file for the atomistic system

mldl-md-dynamics icon mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

robertomd.jl icon robertomd.jl

Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia

smolsat icon smolsat

SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit

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