Building and analyzing residue interaction networks with cofactors (includes tutorial).
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Updated
Mar 31, 2021 - Python
Building and analyzing residue interaction networks with cofactors (includes tutorial).
A Jekyll website for the research guides--UNIX, AMBER, Analysis, and R.
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.
Molecular Dynamics Trajectory Analysis Tools
Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Includes VASP interfaces.
A package to find collective variables of dynamical systems by training neural networks
A library for the Analysis of Molecular Dynamics Simulations of Self Assembling Peptides. Started during an internship at CNTE, Niguarda Hospital, Milan
A package for multiple-scale simulations on the dynamical and kinetic processes in materials
"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
A Python module for performing data analysis of atomistic trajectories relevant for glasses and supercooled liquids.
Repository for my senior design project/thesis code
A python molecular dynamics data analysis tool.
A user-friendly Python package to manipulate input and output files of LAMMPS molecular dynamics code. One Python class per LAMMPS file type. Include conversion into pandas DataFrame.
Reactive molecular dynamics trajectory analysis
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