DingGroup / BayesMBAR
Bayesian Multistate Bennett Acceptance Ratio Method
☆13Updated this week
Alternatives and similar repositories for BayesMBAR
Users that are interested in BayesMBAR are comparing it to the libraries listed below
Sorting:
- A tutorials suite for BioSimSpace.☆25Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- 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 last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 3 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- ☆27Updated this week
- Entropy from PDB conformational ensembles☆7Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆25Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A python package for performing GROMACS simulation ensembles☆13Updated last week
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆15Updated last year
- ☆12Updated 3 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 6 months ago
- Robust Equilibration Detection☆22Updated 2 weeks ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last week
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆23Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated 2 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- ☆11Updated 11 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year