Poltype 2: Automated Parameterization for AMOEBA
☆52Apr 7, 2026Updated this week
Alternatives and similar repositories for poltype2
Users that are interested in poltype2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 4 years ago
- Force Field X - Software for Molecular Biophysics☆25Mar 30, 2026Updated last week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28May 2, 2020Updated 5 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Mar 9, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Force-field-enhanced Neural Networks optimized library☆84Updated this week
- Tinker: Software Tools for Molecular Design☆163Updated this week
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 7 months ago
- Tinker-GPU: Next Generation of Tinker with GPU Support☆57Feb 16, 2026Updated last month
- An automated framework for generating optimized partial charges for molecules☆40Mar 27, 2026Updated last week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆191Jan 15, 2026Updated 2 months ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Mar 31, 2026Updated last week
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.☆14Mar 23, 2026Updated 2 weeks ago
- ☆13Jul 17, 2025Updated 8 months ago
- Systematic force field optimization.☆158Updated this week
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- High level API for using machine learning models in OpenMM simulations☆156Mar 25, 2026Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 9 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.☆14Sep 13, 2021Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆42Mar 26, 2026Updated 2 weeks ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆100Jan 26, 2026Updated 2 months ago
- Advanced toolkit for binding free energy calculations☆34Sep 2, 2025Updated 7 months ago
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 2 weeks ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 3 weeks ago
- ☆17Nov 19, 2025Updated 4 months ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆35Sep 12, 2022Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆108Mar 31, 2026Updated last week
- ☆25Jan 16, 2024Updated 2 years ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 8 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated 3 weeks ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Mar 30, 2026Updated last week
- ☆12Jul 31, 2020Updated 5 years ago