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1. scymol scymol Public

   Scymol is a Python-based software package specifically designed to facilitate the setup and execution of molecular simulations in LAMMPS.

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2. pdb2dat pdb2dat Public

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3. AA2UA AA2UA Public

   AA2UA: A Python Tool for Converting All-Atom PDB Models into their United Atom Coarse Grained Counterparts for Use in LAMMPS

   Python 3 2

4. smi2pdb smi2pdb Public

   Python tool for generating packed molecular mixtures from SMILES for atomistic simulations.

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5. aa2cg aa2cg Public

   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 optimizat…

   Python