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:
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- ☆39Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years 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 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 3 weeks ago
- ☆65Updated 2 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Force Fields☆65Updated 8 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- ☆34Updated 11 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆36Updated this week
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- ☆44Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 8 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 6 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆24Updated this week
- Accurate prediction of protein pKa with representation learning☆43Updated 7 months ago
- ☆30Updated last month
- The public versio☆64Updated 2 years ago
- ☆67Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago