scanberg / viamdLinks
Visual Interactive Analysis of Molecular Dynamics
☆292Updated last week
Alternatives and similar repositories for viamd
Users that are interested in viamd are comparing it to the libraries listed below
Sorting:
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆296Updated last year
- the simple alchemistry library☆215Updated 2 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆276Updated last week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆227Updated 4 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆298Updated last month
- Force fields produced by the Open Force Field Initiative☆149Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆152Updated 3 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆340Updated last week
- LiveCoMS GROMACS Tutorials Paper☆116Updated 5 years ago
- Conversion tool for molecular simulations☆199Updated 11 months ago
- Collective variables library for molecular simulation and analysis programs☆222Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆255Updated 2 months ago
- Describe and apply transformation on molecular structures and topologies☆112Updated 2 weeks ago
- tools for GROMACS☆112Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆271Updated 2 weeks ago
- Biomolecular simulation trajectory/data analysis.☆150Updated last week
- Tinker: Software Tools for Molecular Design☆140Updated last week
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆259Updated this week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆146Updated 3 months ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆176Updated 7 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆185Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆189Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆134Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆251Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆149Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆239Updated 2 weeks ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆426Updated 2 weeks ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆128Updated last year
- OpenMM tutorial for the MSBS course☆163Updated last week
- Python interface of cpptraj☆177Updated 4 months ago