A Python library for constructing polymer topologies and coordinates
☆18Sep 23, 2025Updated 5 months ago
Alternatives and similar repositories for polyconstruct
Users that are interested in polyconstruct are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆48Dec 23, 2025Updated 2 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆26Jan 21, 2026Updated last month
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Jan 24, 2026Updated last month
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- Flexible storage of chemical topology for molecular simulation☆68Feb 17, 2026Updated last week
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆17Feb 4, 2026Updated 3 weeks ago
- An engine for electrostatic ML embedding for multiscale modelling.☆26Feb 20, 2026Updated last week
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- ☆18Jul 14, 2022Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆140Feb 17, 2026Updated last week
- A HOOMD-blue component for soft matter simulations.☆25Feb 2, 2026Updated 3 weeks ago
- Package to run atomic / molecular Monte Carlo simulations☆21Feb 17, 2026Updated last week
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- The future of Packmol☆40Feb 13, 2026Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Nov 19, 2024Updated last year
- ☆11Aug 19, 2025Updated 6 months ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆40Feb 20, 2026Updated last week
- Coarse grain to atomistic molecular coordinate and topology converter☆17Mar 13, 2025Updated 11 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Oct 18, 2019Updated 6 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Jan 2, 2026Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Jul 5, 2024Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆12Updated this week
- ☆17Nov 19, 2024Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Oct 8, 2021Updated 4 years ago
- Robust Equilibration Detection☆27Feb 2, 2026Updated 3 weeks ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Jan 21, 2026Updated last month
- Row is a command line tool that helps you manage workflows on HPC resources.☆15Updated this week
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- Quantifying Pairwise Chemical Similarity for Polymers☆15Jan 23, 2024Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated 11 months ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆248Feb 2, 2026Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆182Dec 19, 2025Updated 2 months ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago