westpa / westpa_tutorialsLinks
Tutorials and additional documentation for the WESTPA suite
☆14Updated 10 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:
- ☆25Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆28Updated last month
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆29Updated 3 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆34Updated last year
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- ☆26Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- The public versio☆54Updated last year
- ☆43Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆21Updated 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…☆31Updated 2 months ago
- ☆39Updated 10 months ago
- Analysis of non-covalent interactions in MD trajectories☆57Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago
- ☆28Updated 3 weeks ago
- A tool for setting up free energy simulations.☆36Updated 2 years ago