mqcomplab / MDANCELinks
MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
☆99Updated 2 weeks ago
Alternatives and similar repositories for MDANCE
Users that are interested in MDANCE are comparing it to the libraries listed below
Sorting:
- ☆65Updated 6 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 5 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- The public versio☆82Updated 2 years ago
- Force Fields☆68Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆53Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆138Updated 3 months ago
- ☆62Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Updated 6 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- ☆69Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆31Updated 4 months ago
- Accurate prediction of protein pKa with representation learning☆46Updated 11 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- ☆44Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Updated 3 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 4 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆73Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated 2 weeks ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago