maccallumlab / martini_openmmLinks
☆59Updated 3 weeks ago
Alternatives and similar repositories for martini_openmm
Users that are interested in martini_openmm are comparing it to the libraries listed below
Sorting:
- OpenMM plugin to interface with PLUMED☆73Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- Force Fields☆66Updated 11 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- ☆40Updated last year
- ☆65Updated 5 months ago
- The public versio☆75Updated 2 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- Martini 3 small molecule database☆68Updated 2 months ago
- Describe and apply transformation on molecular structures and topologies☆130Updated 3 weeks ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆73Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Updated last week
- ☆34Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- Density based object completion over PBC.☆30Updated last year
- Trusted force field files for gromacs☆65Updated last year
- Statistical models for biomolecular dynamics☆40Updated 7 months ago
- Accurate prediction of protein pKa with representation learning☆46Updated 10 months ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Updated last year
- ☆69Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆145Updated 3 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- 📐 Symmetry-corrected RMSD in Python☆109Updated last week