Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polyamide membrane separation layer. Currently it can use trimesic acid and m-Phenylenediamine as monomers.
☆17Jul 8, 2023Updated 3 years ago
Alternatives and similar repositories for PXLink
Users that are interested in PXLink are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆35Updated this week
- ☆25Jul 14, 2022Updated 4 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆24Sep 27, 2022Updated 4 years ago
- A Python library for constructing polymer topologies and coordinates☆24Sep 23, 2025Updated last year
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆28Sep 24, 2026Updated 3 weeks 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.
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆31Jan 21, 2026Updated 8 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆25Updated this week
- ☆68Oct 9, 2026Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆26Oct 5, 2026Updated last week
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆26Apr 27, 2026Updated 5 months ago
- perl script of Materials Studio☆34Apr 23, 2023Updated 3 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆20Sep 17, 2026Updated last month
- Flexible storage of chemical topology for molecular simulation☆73Oct 6, 2026Updated last 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.
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 3 years ago
- these file are relevant to the published article "Designing AI-aided analysis and prediction models for nonprecious metal electrocatalyst…☆10Jul 14, 2020Updated 6 years ago
- Python tools for working with LAMMPS files☆16Oct 5, 2026Updated last week
- Adaptive string method implementation in AmberTools23 and Amber22☆16Jan 7, 2025Updated last year
- Membrane-based dehumidification is currently being considered as a promising solution for the building application due to its low cost an…☆10Oct 28, 2020Updated 5 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- TS2CG version 2☆29Apr 18, 2026Updated 5 months ago
- python simulation interface for molecular modeling☆109Jun 26, 2022Updated 4 years ago
- The future of Packmol☆43Oct 8, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.☆14Jun 10, 2015Updated 11 years ago
- C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphou…☆29Jul 21, 2026Updated 2 months ago
- ☆29Feb 25, 2022Updated 4 years ago
- ☆15Dec 17, 2025Updated 10 months ago
- ☆34Sep 22, 2026Updated 3 weeks ago
- 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
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 4 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆149Updated this week
- Conversion tool for molecular simulations☆231Jan 22, 2026Updated 8 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeabili…☆45Jun 1, 2025Updated last year
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆12Sep 17, 2025Updated last year
- A platform for setting up high throughput polymer electrolyte MD simulations.☆23Oct 8, 2026Updated last week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆44Updated this week
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 5 months ago
- A Python package to assist with parameterization and construction of all-atomistic polymer simulations☆18Feb 11, 2025Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year