westpa / westpa_tutorialsLinks
Tutorials and additional documentation for the WESTPA suite
☆14Updated last year
Alternatives and similar repositories for westpa_tutorials
Users that are interested in westpa_tutorials are comparing it to the libraries listed below
Sorting:
- pKa estimates for proteins using an ensemble approach☆29Updated last month
- ☆65Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 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.☆50Updated 5 months ago
- ☆11Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks 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
- ☆25Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 7 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
- A collection of cheminformatics scripts that use rdkit☆66Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- The public versio☆61Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆61Updated 7 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- ☆67Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆56Updated this week
- A collections of scripts for working molecular dynamics simulations☆44Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated last week
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated 2 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆36Updated 3 years ago