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A repository with examples on essential knowledge of chemical engineering.
Design of Experiment Generator. Read the docs at: https://doepy.readthedocs.io/en/latest/
Default configuration for @TheAlgorithms repositories
nbml: Computer Software for Data Analysis and Predictive Modelling with Artificial Intelligence Algorithms
A library of workshops written by and for Microsoft Learn Student Ambassadors and Cloud Advocates and their local communities
PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems
scripts for analyzing molecular dynamics trajectories using VMD
MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories
Automatically exported from code.google.com/p/posconv
Post-process LAMMPS output files for diffusion coefficients
Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
Automatic MARTINI parametrization of small organic molecules
LOOS: a lightweight object-oriented structure analysis library
Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics package.
Python scripts for simulation pre-processing and post-processing
A tool for performing post-processing of lammps log files
Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
Generate coarse-grained molecular dynamics models from atomistic trajectories.
GaudiMM: A modular optimization platform for molecular design
Computes the mean square displacement of a trajectory
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies