OFFICIAL: AnteChamber PYthon Parser interfacE
☆247Feb 18, 2026Updated last month
Alternatives and similar repositories for acpype
Users that are interested in acpype are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Parameter/topology editor and molecular simulator☆449Jan 12, 2026Updated 2 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆300Dec 8, 2025Updated 3 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆172Mar 11, 2026Updated 2 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆353Mar 4, 2026Updated 3 weeks 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.
- Development version of plumed 2☆487Mar 11, 2026Updated 2 weeks ago
- PDBFixer fixes problems in PDB files☆635Mar 10, 2026Updated 2 weeks ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆167Feb 16, 2026Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆342Updated this week
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- ☆21Dec 11, 2024Updated last year
- Interface for AutoDock, molecule parameterization☆347Mar 6, 2026Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆188Sep 4, 2025Updated 6 months ago
- The Open Free Energy toolkit☆262Updated this week
- AutoDock Vina☆948Feb 25, 2026Updated last month
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated last month
- Packmol - Initial configurations for molecular dynamics simulations☆347Feb 10, 2026Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆207Sep 22, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆876Feb 26, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Jul 21, 2024Updated last year
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- An open library for the analysis of molecular dynamics trajectories☆706Mar 12, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆691Jan 7, 2026Updated 2 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆65Dec 22, 2025Updated 3 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Mar 22, 2022Updated 4 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Mar 4, 2026Updated 3 weeks ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆82Apr 6, 2025Updated 11 months ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,557Updated this week
- Dock organometallic compounds to proteins/DNA/biomolecules☆20May 26, 2025Updated 9 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆660Oct 30, 2025Updated 4 months ago
- Some collected tools for molecular simulation pipelines☆44Aug 18, 2018Updated 7 years ago
- Python scripts to convert CGenFF stream files to GROMACS format☆48Dec 12, 2025Updated 3 months ago
- An interoperable Python framework for biomolecular simulation.☆150Mar 18, 2026Updated last week