Pinned Repositories
Archive
Chromatophore_Large_System_Simulation
Contain herein are scripts for making an all atom model of a chromatophore from Rhodobacter sphaeroides, as well as configuration scripts for MD and BD simulations of the aforementioned model using the simulation package NAMD. Additionally, there are scripts to run APBS calculations.
Develop-MCCE
This repo is code under development, some parts may not work properly.
mcce-toolbox
Tool scripts for MCCE program and data analysis.
MCCE_Benchmarking
For benchmarking MCCE experiments viz experimental pKas or viz other MCCE experiments (A/B testing)
MCCE_crgms
For developing charge analysis with correlation and top_N charge microsstates csv creation
MCCE_ProtInfo
Provide information about a protein pdb file on its structure and issues flagged in the run.log produced by MCCE's step1.py.
RCs_parameters
Stable-MCCE
Stable version of MCCE.
GunnerLab's Repositories
GunnerLab/Stable-MCCE
Stable version of MCCE.
GunnerLab/mcce-toolbox
Tool scripts for MCCE program and data analysis.
GunnerLab/RCs_parameters
GunnerLab/Archive
GunnerLab/Chromatophore_Large_System_Simulation
Contain herein are scripts for making an all atom model of a chromatophore from Rhodobacter sphaeroides, as well as configuration scripts for MD and BD simulations of the aforementioned model using the simulation package NAMD. Additionally, there are scripts to run APBS calculations.
GunnerLab/Develop-MCCE
This repo is code under development, some parts may not work properly.
GunnerLab/MCCE_Benchmarking
For benchmarking MCCE experiments viz experimental pKas or viz other MCCE experiments (A/B testing)
GunnerLab/MCCE_crgms
For developing charge analysis with correlation and top_N charge microsstates csv creation
GunnerLab/MCCE_ProtInfo
Provide information about a protein pdb file on its structure and issues flagged in the run.log produced by MCCE's step1.py.