Public development project of the LAMMPS MD software package
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Updated
Jul 30, 2020 - C++
Public development project of the LAMMPS MD software package
OpenMM is a toolkit for molecular simulation using high performance GPU code.
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
A curated list of Python packages related to chemistry
An open library for the analysis of molecular dynamics trajectories
SchNetPack - Deep Neural Networks for Atomistic Systems
Tensorflow + Molecules = TensorMol
The chemistry library you were waiting for
Development version of plumed 2
Variational Autoencoder for Dimensionality Reduction of Time-Series
The ESPResSo package
Notebook-integrated tools for molecular simulation and visualization
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Universal extensible molecular simulation engine
pyiron - an integrated development environment (IDE) for computational materials science.
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.
Collective variables module for molecular simulation and analysis programs
A hierarchical, component based molecule builder
Python interface of cpptraj
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Powerful, efficient particle trajectory analysis in scientific Python.
Graphics Processing Units Molecular Dynamics
Enables computations over a set of particles in N-dimensional space
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Molecular dynamics simulation software
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