dspoel/Toy-MD

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52
Rank 560,474 (Top 12 %)
Language
Python
License
MIT License
Created over 7 years ago
Updated almost 4 years ago

dspoel/Toy-MD

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Python code for learning Molecular Dynamics simulations

remd-temperature-generator

Temperature generator for Replica Exchange MD simulations

IR-Spectra

Code and examples to compute IR spectra from normal mode analysis

Jupyter Notebook

nmr2gmxpy

Read NMR data files for proteins and generate GROMACS input files

MDBenchmark

Scripts and inputs to perform simulations of organic crystals and peptide crystals using GROMACS.

soup

cetoxa

A Computational Ecotoxicology Assay