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Search results for python molecular simulation
molecular-simulation
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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
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214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Tensormol
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190
Tensorflow + Molecules = TensorMol
Moleculekit
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183
MoleculeKit: Your favorite molecule manipulation kit
Westpa
⭐
175
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Mbuild
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156
A hierarchical, component based molecule builder
Iodata
⭐
108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Foyer
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105
A package for atom-typing as well as applying and disseminating forcefields
Pytim
⭐
68
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
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52
Physical validation of molecular simulations
Biosimspace
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48
An interoperable Python framework for biomolecular simulation.
Aimnet
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31
Atoms In Molecules Neural Network Potential
Sire
⭐
27
Sire Molecular Simulations Framework
Architector
⭐
24
The architector python package - for 3D organometallic complex design. C22085
Pnerf
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21
Chemtools
⭐
16
Python tools for quantum chemical calculations
Adaptivepele
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14
AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
Turbomoleio
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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.
Hotpot
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11
A python package designed to communicate among various chemical and materials calculational tools
Molsysmt
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11
Open source library to work with molecular systems
Nri Md
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11
Neural relational inference for molecular dynamics simulations
Nnmdkit
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10
Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics simulations
Msibi
⭐
10
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Pose
⭐
10
A bare metal Python library for building and manipulating protein molecular structures
Str2str
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10
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Mosdef Workflows
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9
Sample molecular simulation workflows using a MoSDeF and community tools
Mdtools
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8
Scripts to prepare and analyze molecular dynamics simulations
Mbgdml
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8
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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1-31 of 31 search results
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