westpa / westpa_tutorialsLinks
Tutorials and additional documentation for the WESTPA suite
☆14Updated last week
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☆33Updated last month
- 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
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆30Updated last year
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 weeks ago
- pKa estimates for proteins using an ensemble approach☆29Updated 3 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆86Updated 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…☆49Updated 3 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 3 weeks ago
- ☆65Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆16Updated 3 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
- ☆14Updated 10 months ago
- OpenMM plugin to interface with PLUMED☆69Updated 8 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- ☆68Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆40Updated last year
- Analysis of non-covalent interactions in MD trajectories☆64Updated 9 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 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
- Constant pH simulation with OpenMM☆14Updated 7 months ago
- ☆25Updated last year
- Force Fields☆66Updated 9 months ago
- The public versio☆67Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- A tool for setting up free energy simulations.☆36Updated 3 years ago