81 Open source projects that are alternatives of or similar to tinker

Tinker9: Next Generation of Tinker with GPU Support

Physical validation of molecular simulations

UF3: a python library for generating ultra-fast interatomic potentials

High-performance operations for neural network potentials

NequIP is a code for building E(3)-equivariant interatomic potentials

Modeling molecular ensembles with scalable data structures and parallel computing

Tool to build force field input files for molecular simulation.

Clapeyron (formerly OpenSAFT) provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

Tensorflow + Molecules = TensorMol

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Graph-based molecule modeling toolkit for cheminformatics

Pytorch differentiable molecular dynamics

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HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

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MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

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Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Experiments with expanded ensembles to explore chemical space

Universal extensible molecular simulation engine

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🏗 Statistical models for biomolecular dynamics 🏗

End-To-End Molecular Dynamics (MD) Engine using PyTorch

quantum-dynamics-hub.github.io/libra/index.html

Packmol - Initial configurations for molecular dynamics simulations

Collective variables module for molecular simulation and analysis programs

Molecular dynamics simulation software

MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

A hierarchical, component based molecule builder

Folding@home GPU benchmark

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

🚂 Python API for Emma's Markov Model Algorithms 🚂

A package for atom-typing as well as applying and disseminating forcefields

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LOOS: a lightweight object-oriented structure analysis library

Variational Autoencoder for Dimensionality Reduction of Time-Series

Contact map analysis for biomolecules; based on MDTraj

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Python interface of cpptraj

Notebook-integrated tools for molecular simulation and visualization

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Powerful, efficient particle trajectory analysis in scientific Python.

Teaching Utility for Classical Atomistic Simulation.

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.

Fermi quantum chemistry program

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

the simple alchemistry library

Molecular simulation in Julia

[email protected] COVID-19 efforts

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

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Weighted Ensemble simulation framework in Python

Monte Carlo and Molecular Dynamics Simulation Package

Enables computations over a set of particles in N-dimensional space

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

A Python library and command line interface for automated free energy calculations