gunnerlab Goto Github PK
Type: Organization
Location: The City College of New York
Type: Organization
Location: The City College of New York
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.
This repo is code under development, some parts may not work properly.
Tool scripts for MCCE program and data analysis.
For benchmarking MCCE experiments viz experimental pKas or viz other MCCE experiments (A/B testing)
For developing charge analysis with correlation and top_N charge microsstates csv creation
Provide information about a protein pdb file on its structure and issues flagged in the run.log produced by MCCE's step1.py.
Stable version of MCCE.
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