mqcomplab / MDANCELinks
MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
☆98Updated this week
Alternatives and similar repositories for MDANCE
Users that are interested in MDANCE are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- ☆65Updated 6 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- Force Fields☆66Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- The public versio☆80Updated 2 years ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆29Updated 3 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆72Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆73Updated 2 weeks ago
- ☆62Updated last month
- ☆69Updated 2 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Updated last year
- Accurate prediction of protein pKa with representation learning☆46Updated 11 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- Machine Learning model for molecular micro-pKa prediction☆49Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- ☆92Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated last year
- Mordred port in cpp☆53Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Thompson Sampling☆78Updated 8 months ago
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated this week