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Search results for python molecular simulation

molecular-simulation x

31 search results found

Mdanalysis ⭐ 1,154

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Torchani ⭐ 411

Accurate Neural Network Potential on PyTorch

Openmmtools ⭐ 214

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Moleculekit ⭐ 183

MoleculeKit: Your favorite molecule manipulation kit

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

A hierarchical, component based molecule builder

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

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

a python package for the interfacial analysis of molecular simulations

Openff Interchange ⭐ 57

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Physical_validation ⭐ 52

Physical validation of molecular simulations

Biosimspace ⭐ 48

An interoperable Python framework for biomolecular simulation.

Atoms In Molecules Neural Network Potential

Sire Molecular Simulations Framework

Architector ⭐ 24

The architector python package - for 3D organometallic complex design. C22085

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Adaptivepele ⭐ 14

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

Turbomoleio ⭐ 12

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

A python package designed to communicate among various chemical and materials calculational tools

Molsysmt ⭐ 11

Open source library to work with molecular systems

Neural relational inference for molecular dynamics simulations

Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics simulations

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

A bare metal Python library for building and manipulating protein molecular structures

Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)

Mosdef Workflows ⭐ 9

Sample molecular simulation workflows using a MoSDeF and community tools

Scripts to prepare and analyze molecular dynamics simulations

Create, use, and analyze machine learning potentials within the many-body expansion framework.

Denoise Pretrain Ml Potential ⭐ 7

Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

Poremapper ⭐ 7

cavity shape and size mapping by growing a guest inside a host

Forcefield_template ⭐ 5

A template repo for disseminating force fields with foyer

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