maccallumlab / martini_openmm
☆49Updated last year
Related projects ⓘ
Alternatives and complementary repositories for martini_openmm
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆69Updated 4 months ago
- ☆29Updated 3 weeks ago
- Force Fields☆54Updated 6 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆45Updated 6 months ago
- Force fields in various formats☆25Updated 6 months ago
- Martini 3 small-molecule database☆54Updated 2 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- binding free energy estimator 2☆105Updated this week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆53Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- ☆61Updated 4 months ago
- Describe and apply transformation on molecular structures and topologies☆97Updated this week
- 📐 Symmetry-corrected RMSD in Python☆85Updated last week
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- Trusted force field files for gromacs☆39Updated last week
- ☆64Updated 10 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- ☆53Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- ☆31Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆62Updated this week
- Accurate prediction of protein pKa with representation learning☆41Updated 7 months ago
- Modeling with limited data☆55Updated 3 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆73Updated last year