aniruddha-seal

aniruddha-seal's Stars

• mobiochem/MoBioTools

  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.

  Language:Python266

• dinner-group/cookbook

  Language:Jupyter Notebook52

• WMD-group/ASE-Tutorials

  Examples of using the Atomic Simulation Environment

  Language:HTML288

• virtualzx-nad/geodesic-interpolate

  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations

  Language:Python3812

• rytheranderson/cif2lammps

  For the conversion of crystal systems (as cifs) to LAMMPS inputs

  Language:Python188

• Quantum-Accelerators/quacc

  quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

  Language:Python15744

• luigibonati/data-driven-CVs

  Supporting material for the paper "Data driven collective variables for enhanced sampling"

  Language:Brainfuck164

• MadlenReiner/openpathsampling

  An open source Python framework for transition interface and path sampling calculations.

  11

• nileshjchoudhary/Enhanced_Sampling_Methods_Tutorials

  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

  1

• rougier/scientific-visualization-book

  An open access book on scientific visualization using python and matplotlib

  Language:Python10.2k970

• tongzhugroup/mddatasetbuilder

  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

  Language:Python3712

• paduagroup/fftool

  Tool to build force field input files for molecular simulation

  Language:Python13456

• weiHelloWorld/accelerated_sampling_with_autoencoder

  Accelerated sampling framework with autoencoder-based method

  Language:Python248

• google-deepmind/alphafold

  Open source code for AlphaFold.

  Language:Python12.2k2.2k

• rinikerlab/Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations

  This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ

  Language:Jupyter Notebook12

• 3b1b/manim

  Animation engine for explanatory math videos

  Language:Python60.9k5.7k