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Search results for monte carlo molecular dynamics

molecular-dynamics x

12 search results found

Examples ⭐ 265

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Drug Computing ⭐ 131

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Universal extensible molecular simulation engine

Monte Carlo and Molecular Dynamics Simulation Package

Nqcdynamics.jl ⭐ 48

Fast and flexible nonadiabatic molecular dynamics in Julia!

Generating Deep Potential with Python

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

Corrections ⭐ 23

Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017)

Teaching Utility for Classical Atomistic Simulation.

Coulombgalore ⭐ 7

C++ Library for Electrostatics

Python interface for Enhanced Monte Carlo (EMC)

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