Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various toplogies
☆25Aug 17, 2026Updated last week
Alternatives and similar repositories for AutoPoly
Users that are interested in AutoPoly are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆24Jul 14, 2022Updated 4 years ago
- Python program for modelling and simulating polymers.☆44Jul 6, 2026Updated last month
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 11 months ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆17Jul 8, 2023Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆33Updated this week
- 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.
- Python interface for Enhanced Monte Carlo (EMC)☆24Updated this week
- Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of p…☆13Feb 26, 2024Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆31Jan 21, 2026Updated 7 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆76Aug 26, 2023Updated 3 years ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 11 months ago
- C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphou…☆28Jul 21, 2026Updated last month
- ☆56Jul 16, 2025Updated last year
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆26Apr 27, 2026Updated 4 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.
- ☆27Feb 13, 2025Updated last year
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆276Aug 7, 2026Updated 3 weeks ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆24Feb 14, 2024Updated 2 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 2 months ago
- Builder for molecular systems☆17Feb 3, 2026Updated 6 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated 2 months ago
- Bottom-up Open-source Coarse-graining Software☆24Jun 12, 2026Updated 2 months ago
- STable AutoCorrelation Integral Estimator for time-correlated data☆18Updated this week
- 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.
- Examples for pscf (polymer self-consistent field theory)☆10Nov 12, 2021Updated 4 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆23Updated this week
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 10 months ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 3 years ago
- LAMMPS configuration files☆13Jan 11, 2017Updated 9 years ago
- ☆24Nov 19, 2024Updated last year
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- mdml: Deep Learning for Molecular Simulations☆55May 17, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated 2 years ago
- TS2CG version 2☆29Apr 18, 2026Updated 4 months ago
- 🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains☆27Jul 29, 2021Updated 5 years ago
- byteff source code☆88Feb 26, 2025Updated last year
- Code for reviewers☆12Oct 8, 2024Updated last year
- Polymer self-consistent field theory (Fortran version)☆17Jul 25, 2023Updated 3 years ago
- Tools for polymer molecular dynamics simulations☆17Updated this week