108 tagged computational-chemistry, measured the same way as everything else here.
Browse within: Cheminformatics 60calphad 60openclaw 46
jinzhezenggroup/computational-chemistry-agent-skills
Skill Claude CodeCodex
Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. Use when the user wants to adapt a pre-trained DPA3 model to a new downstream dataset. Supports fine-tuning from a self-trained DPA3 model (.pt checkpoint), from a multi-task pre-trained model, or from a built-in pretrained model downloaded via dp…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers coarse-grained (CG) molecular dynamics: mapping atomistic structures to CG bead representations, parameterizing CG force fields (Martini 3, iterative Boltzmann inversion, force matching), running CG simulations in GROMACS and LAMMPS, backmapping CG configurations to atomistic resolution, and…
Skill Codex
Use when working on classical biomolecular molecular dynamics with GROMACS: system setup, pdb2gmx/topology preparation, ligand parameterization, solvation and ions, energy minimization, NVT/NPT equilibration, production MD, trajectory analysis, MM/PBSA-style post-processing, .mdp parameter review, GROMACS command…
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