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@MMunibas

MMgroup@unibas

Repository for free and open-source code developed by people from Markus Meuwly's group at university of Basel, Switzerland

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  1. FittingWizard FittingWizard Public

    A JavaFX application that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software

    Java 4

  2. FittingWizardWeb FittingWizardWeb Public

    A Java-based WebApp that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software

    JavaScript 5 1

  3. read_dcd read_dcd Public

    c++ class + main file example for reading a charmm dcd

    C++ 6 3

  4. dssp dssp Public

    dssp : software for secondary structure assignment, now extended for reading MD trajectory files

    C++ 3 1

  5. mc_LJ mc_LJ Public

    Forked from FHedin/mc_LJ

    C program for MC simulations applied to Lennard Jones clusters only.

    C 2

Repositories

Showing 10 of 66 repositories
  • KerNN Public Forked from sikaeser/KerNN

    Pytorch implementation of the KerNN (Kernel + NN) codes

    MMunibas/KerNN’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Apr 4, 2025
  • Artificial_DB Public Forked from LIVazquezS/Artificial_DB

    Compaining data for the paper "Augmenting chemical databases for atomistic machine learning by sampling conformational space"

    MMunibas/Artificial_DB’s past year of commit activity
    0 1 0 0 Updated Apr 3, 2025
  • Asparagus Public

    Program Package for Sampling, Training and Applying ML-based Potential models

    MMunibas/Asparagus’s past year of commit activity
    Python 11 3 0 0 Updated Mar 26, 2025
  • DES3 Public

    Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions

    MMunibas/DES3’s past year of commit activity
    Rich Text Format 0 0 0 0 Updated Feb 28, 2025
  • tropo_pfd Public Forked from sikaeser/tropo_pfd

    Tropolone and PFD Potential Energy Surfaces

    MMunibas/tropo_pfd’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Dec 12, 2024
  • insulin Public
    MMunibas/insulin’s past year of commit activity
    0 0 0 0 Updated Nov 10, 2024
  • PhysNet_f32f64 Public Forked from sikaeser/PhysNet_f32f64

    Single- and double-precision Codes for PhysNet

    MMunibas/PhysNet_f32f64’s past year of commit activity
    Python 0 1 0 0 Updated Nov 4, 2024
  • H2-Myoglobin Public

    Diffusion and Spectroscopy of H2 in Myoglobin

    MMunibas/H2-Myoglobin’s past year of commit activity
    Rich Text Format 0 MIT 0 0 0 Updated Sep 13, 2024
  • dmc_gpu_PhysNet Public

    GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials

    MMunibas/dmc_gpu_PhysNet’s past year of commit activity
    Python 4 1 0 0 Updated Sep 4, 2024
  • outlier Public Forked from LIVazquezS/DER_Outlier

    Implementation of different versions of PhysNet DER for outlier detection in PES.

    MMunibas/outlier’s past year of commit activity
    Python 0 1 0 0 Updated Aug 20, 2024
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