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Xponge: A Python package to perform pre- and post-processing of molecular simulations
Python
published Published 11 months ago
PsiRESP: calculating RESP charges with Psi4
Python Jupyter Notebook
published Published 12 months ago
Cabana: A Performance Portable Library for Particle-Based Simulations
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published Published about 1 year ago
physical_validation: A Python package to assess the physical validity of molecular simulation results
Python
published Published over 1 year ago
pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics
Python
published Published over 1 year ago
buildH: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters
Python
published Published over 1 year ago
Correlation: An Analysis Tool for Liquids and for Amorphous Solids
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published Published about 2 years ago
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
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published Published about 2 years ago
nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials
M4 Python Fortran
published Published over 2 years ago