westpa / westpa_tutorialsLinks
Tutorials and additional documentation for the WESTPA suite
☆14Updated 2 months ago
Alternatives and similar repositories for westpa_tutorials
Users that are interested in westpa_tutorials are comparing it to the libraries listed below
Sorting:
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆52Updated 2 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.☆58Updated this week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 5 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- ☆25Updated last year
- Force Fields☆66Updated 10 months ago
- ☆65Updated 4 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 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
- Random Acceleration Molecular Dynamics in GROMACS☆41Updated last year
- A tutorials suite for BioSimSpace.☆31Updated last month
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- ☆68Updated 2 years ago
- ☆28Updated 7 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- ☆30Updated 3 weeks ago
- MMTSB Tool Set☆32Updated 3 weeks ago
- A tool for setting up free energy simulations.☆36Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- ☆40Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated this week