A toolkit for data-driven force field design based on binary-encoded SMARTS
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May 6, 2025 - Python
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forcefields
Here are 3 public repositories matching this topic...
Create coarse-grained force fields from all-atom LAMMPS trajectories, all in one go. AA2CG combines visual 2D/3D bead mapping, OpenMSCG force matching, potential-table preparation, Optuna optimization and AA–CG validation in one desktop app. Great to develop your first CG force field for use in LAMMPS.
molecular-dynamics molecular-simulation coarse-grained-molecular-dynamics lammps coarse-graining forcefield molecular-modeling forcefield-parameterization forcefields
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Nov 7, 2026 - Python
An advanced course on molecular modeling focused on forcefields, molecular dynamics simulations using AmberTools and Gromacs and post molecular dynamics analysis and visualization
analysis molecular-dynamics molecular-dynamics-simulation gromacs ambertools molecular-modeling analysis-tools gromacs-tools forcefields amberlinux
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Nov 7, 2026
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