TinkerModellor: An Efficient Tool for Building Biological Systems in Tinker Simulations
☆12Oct 24, 2025Updated 11 months ago
Alternatives and similar repositories for TinkerModellor
Users that are interested in TinkerModellor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 4 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17May 21, 2026Updated 5 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.
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- ☆10Sep 27, 2024Updated 2 years ago
- ☆11Dec 20, 2023Updated 2 years ago
- Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.☆12Jun 30, 2023Updated 3 years ago
- A Universal Neural Network Solver for The Schrödinger Equation☆12Oct 3, 2026Updated 2 weeks ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 3 years ago
- Force Distribution Analysis (FDA) for GROMACS☆37Jun 18, 2024Updated 2 years ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆103Oct 15, 2026Updated last week
- Poltype 2: Automated Parameterization for AMOEBA☆51Oct 7, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Fortran 2008 interface bindings to Lua 5.3☆18Sep 26, 2023Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆11Jun 16, 2026Updated 4 months ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Oct 5, 2026Updated 2 weeks ago
- Python Scripts for the book: Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP…☆15Jul 31, 2025Updated last year
- Dockerfile for GROMACS☆52Jun 29, 2023Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- Allosteric design of proteins using allosteric pathways, stability calculations, and normal mode analysis☆12Jan 11, 2026Updated 9 months ago
- Call ncnn from Fortran☆19Dec 18, 2022Updated 3 years ago
- 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.
- A Fortran implementation of Ryu algorithm☆16Feb 14, 2023Updated 3 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated 4 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated last year
- This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches a…☆11Oct 3, 2026Updated 2 weeks ago
- an open-source implementation of induced point-dipole polarizable embedding☆13Aug 16, 2026Updated 2 months ago
- AI-enhanced computational chemistry☆166Sep 12, 2026Updated last month
- ☆22Nov 29, 2021Updated 4 years ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆86Sep 23, 2024Updated 2 years ago
- ☆15Sep 11, 2026Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- ☆26Aug 1, 2023Updated 3 years ago
- VenusFold☆16Sep 14, 2026Updated last month