mqcomplab / MDANCE
MDANCE is a flexible n-ary clustering package for all applications.
☆54Updated 2 weeks ago
Alternatives and similar repositories for MDANCE:
Users that are interested in MDANCE are comparing it to the libraries listed below
- ☆64Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- ☆54Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆67Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆62Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆97Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆67Updated this week
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- The public versio☆52Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆35Updated 8 months ago
- Martini 3 small-molecule database☆59Updated 8 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆32Updated last year
- BitBIRCH clustering algorithm☆69Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated 3 weeks ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated 3 weeks ago
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Accurate prediction of protein pKa with representation learning☆43Updated 2 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆27Updated 11 months ago
- ☆31Updated 6 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆92Updated last week