bowman-lab / fastLinks
☆16Updated last year
Alternatives and similar repositories for fast
Users that are interested in fast are comparing it to the libraries listed below
Sorting:
- ☆39Updated last year
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years 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
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- ☆65Updated 3 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 5 months ago
- Analysis of non-covalent interactions in MD trajectories☆64Updated 10 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 3 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆38Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆57Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated last month
- Package for consistent reporting of relative free energy results☆40Updated this week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Accurate prediction of protein pKa with representation learning☆45Updated 9 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆82Updated last week
- ☆34Updated last year
- ☆25Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- ☆44Updated 3 years ago
- A python module to plot secondary structure schemes☆25Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 7 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago