Physical validation of molecular simulations
☆65Jul 6, 2026Updated last month
Alternatives and similar repositories for physical_validation
Users that are interested in physical_validation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Rapidly visualize signac projects through a customizable dashboard interface.☆16Jul 29, 2026Updated last week
- A lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 5 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Flexible storage of chemical topology for molecular simulation☆73Aug 3, 2026Updated last week
- A package for atom-typing as well as applying and disseminating forcefields☆145Aug 3, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Standalone charge assignment from Espaloma framework.☆48Oct 10, 2025Updated 10 months ago
- A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …☆18Jun 25, 2020Updated 6 years ago
- A hierarchical, component based molecule builder☆221Updated this week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆313Feb 12, 2026Updated 5 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Apr 12, 2018Updated 8 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆20Jun 2, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Sample molecular simulation workflows using a MoSDeF and community tools☆17Jul 19, 2022Updated 4 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last month
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆407Updated this week
- the simple alchemistry library☆241Jun 1, 2026Updated 2 months ago
- Package for consistent reporting of relative free energy results☆42Jul 23, 2026Updated 2 weeks ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Aug 3, 2026Updated last week
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 6 months ago
- Workflow management for signac-managed data spaces.☆49Jul 9, 2026Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆276Apr 16, 2026Updated 3 months ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆49May 8, 2026Updated 3 months ago
- python simulation interface for molecular modeling☆108Jun 26, 2022Updated 4 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Apr 1, 2024Updated 2 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Jul 13, 2026Updated 3 weeks ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- ☆15Feb 17, 2019Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆336Jan 7, 2026Updated 7 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jul 7, 2026Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆119Dec 29, 2018Updated 7 years ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last month
- Examples for the signac framework.☆15Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆172Aug 2, 2026Updated last week