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rahulumrao/README.md

Hi there, I'm Rahul - aka rahulumrao 👋

  • 🔭 I’m a Computational Chemist and currently working as a Postdoctoral Research Scholar at NC State University, USA.

  • My research focuses on ab initio DFT, Molecular Dynamics simulations to explore complex interactions at molecular level, and Machine Learning, particularly in developing Machine Learning Interatomic Potentials. I’m passionate about combining theoretical chemistry, data science, and programming to solve challenging problems. Currently, I am developing tools for data transformation, optimizing hyperparameters for ML models, and building an active learning protocol.

  • Feel free to check out my repositories, and let's connect if you share similar interests!

  • 🌱 Programming experience
    FORTRAN, Python, bash/shell, Makefile

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Popular repositories Loading

  1. PLUMED-with-AMBER-and-GROMACS PLUMED-with-AMBER-and-GROMACS Public

    In this pdf file i have wrote down the important steps for installing of plumed , gromacs nad amber and patching the PLUMED with other MD engines. This may not work for everyone but i believe it wi…

    Shell 4 1

  2. Codes_MPI Codes_MPI Public

    Simple Programs for Message Passing Interface (MPI) in FORTRAN language

    Fortran 1

  3. NequIP-MLP NequIP-MLP Public

    Molecular Dynamics with NeQUIP Machine Learning Potential Package

    Jupyter Notebook 1

  4. TASS-code-for-1-CV TASS-code-for-1-CV Public

    Fortran

  5. integration-method integration-method Public

    Integration methods for solving equation of motion

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  6. installation-of-OpenMPI-in-Linux installation-of-OpenMPI-in-Linux Public

    Follow the steps to install OpenMPI on your Linux