A Python package to assist with parameterization and construction of all-atomistic polymer simulations
☆18Feb 11, 2025Updated last year
Alternatives and similar repositories for polypal
Users that are interested in polypal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆31Jan 21, 2026Updated 7 months ago
- ☆24Jul 14, 2022Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆33Updated this week
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆17Aug 1, 2026Updated 3 weeks ago
- LigParGen package version☆14Aug 20, 2026Updated last 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.
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 3 years ago
- Deep Boosted Molecular Dynamics☆13Aug 27, 2024Updated 2 years ago
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合,可用于并行计算等温线、高通量模拟,zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆58Apr 1, 2025Updated last year
- ☆21Sep 23, 2025Updated 11 months ago
- Website documentation for the VeloxChem program.☆18Jul 9, 2026Updated last month
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆34Dec 28, 2024Updated last year
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 11 months ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 11 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Command-line tools for protein structure analysis: convert PDB, mmCIF, PDBML, or XYZR files into atomic sphere data, then compute volumes…☆15Jul 25, 2026Updated last month
- ☆66Aug 19, 2026Updated last week
- Robust Equilibration Detection☆33Aug 6, 2026Updated 3 weeks ago
- Simulation, Bayesian inference and Bayesian model selection for chemical kinetics in Julia☆18Mar 28, 2017Updated 9 years ago
- ☆31May 12, 2026Updated 3 months ago
- Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction☆13Aug 31, 2021Updated 4 years ago
- Shared repo for trajectory analysis and infrastructure development☆24Feb 21, 2024Updated 2 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆14Sep 24, 2022Updated 3 years ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆34Nov 5, 2025Updated 9 months 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.
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆197Aug 17, 2026Updated last week
- ☆30Mar 20, 2026Updated 5 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆50Jul 5, 2024Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆43Apr 27, 2026Updated 4 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
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy St…☆12Feb 24, 2020Updated 6 years 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.
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆130Updated this week
- Python script that scrapes GitHub repositories to keep track of total clone counts. This is useful for projects that are NSF funded, wher…☆19May 13, 2023Updated 3 years ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆44Jul 24, 2026Updated last month
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆26Apr 27, 2026Updated 4 months ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆21May 30, 2026Updated 3 months ago
- SAPT energy calculator built using MDAnalysis and Psi4☆16May 26, 2025Updated last year