openmm / openmm-setup
An application for configuring and running simulations with OpenMM
☆62Updated 4 months ago
Alternatives and similar repositories for openmm-setup:
Users that are interested in openmm-setup are comparing it to the libraries listed below
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆78Updated 9 months ago
- ☆53Updated last year
- OpenMM plugin to interface with PLUMED☆66Updated 3 weeks ago
- Trusted force field files for gromacs☆45Updated 4 months ago
- Force Fields☆56Updated last month
- Simple protein-ligand complex simulation with OpenMM☆82Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆89Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆141Updated 3 months ago
- ☆64Updated last year
- Modeling with limited data☆56Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆69Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 8 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Analysis of non-covalent interactions in MD trajectories☆55Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Sire Molecular Simulations Framework☆49Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last week
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆107Updated this week
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆54Updated 11 months ago
- binding free energy estimator 2☆112Updated 3 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆102Updated 4 months ago
- 📐 Symmetry-corrected RMSD in Python☆93Updated 4 months ago