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9 followers · 10 following

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Achievement: Pull SharkAchievement: QuickdrawAchievement: Arctic Code Vault Contributor

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Achievement: Pull SharkAchievement: QuickdrawAchievement: Arctic Code Vault Contributor

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@mackerell-lab

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anmolecule/README.md

Hi there 👋

  • 🔭 I’m a theoretical and computational chemist working in the area of Quantum Chemistry and Molecular Dynamics. I have authored two software packages, DAMQT: For analysis of electron density and electrostatic potential; and FFParam: For force-field parametrization. I have also developed CHARMM-Psi4 interface for QM/MM calculations. DGenFF is my current ongoing project which allows automated parameter generation for Drude Polarizable Force Field. I love simplifying and generalizing important chemical problems and providing a solution to their applications which can benefit science community.
  • 💬 Ask me about Quantum Chemistry, Molecular Dynamics and Programming Paradigm.
  • 📫 How to reach me: [email protected]

Pinned Loading

  1. Tutorial_ML Tutorial_ML Public

    Machine Learning Tutorial

    Jupyter Notebook 1 2

  2. charmmrtftopsf charmmrtftopsf Public

    CHARMM PSF Generator from RTF

    Python

  3. packmol packmol Public

    Forked from m3g/packmol

    Packmol

    Fortran

  4. respwithlp respwithlp Public

    Python

  5. mackerell-lab/drude_electrostatic_dnn mackerell-lab/drude_electrostatic_dnn Public

    Python 5