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Download and Install MCCE
Download and Install MCCE MCCE runs on Linux and Mac OSX natively. On Windows, you will need a ...
How to install WSL (Windows Subsystem Linux)
How to install WSL (Windows Subsystem Linux) and MCCE dev tools WSL WSL Installation The off...
Example 2: Biphasic Systems
Example 2: Building Biphasic Systems Studay system The original tutorial was to make a hetero...
Gromacs Server
GROMACS Server Official Documentation: https://manual.gromacs.org/current/user-guide/index.ht...
Example 1: Lysozyme
Example 1: Lysozyme In this example, we are going to use hen egg white lysozyme (PDB ID 1AKI) to...
Microstate Analysis Library Reference
Microstate Analysis Library Reference Import library Suppose the ms_analysis.py is in the cur...
How to contribute code to MCCE
MCCE Development Through Github Part 1. One-time set up On your workstation / coding computers,...
Sampling more rotamers at "hot" spots
Why do we need "hot" spots? In some cases, we are insterested in what's going on in some particu...
How to add rotamer making rules to parameter file?
If a residue or a cofactor has rotatable single bond, the user needs to define the rotation rule ...
MCCE Data Analysis
MCCE data analysis tools fitpka.py Fit the titration curve of an ionizable residue. Syntax: f...
Calculate pKas of Lysozyme
Calculate pKas of Lysozyme Background Lysozyme is a small enzyme that dissolves bacterial cell ...
A simple MCCE example of pH titration
Run MCCE Prepare a working directory: $ mkdir test_lysozyme $ cd test_lysozyme Get a pdb file...
MCCE Program Run and Debug
Commands and Tools getpdb Command line tool to download pdb file from PDB Author: Yanjun W...
MCCE Parameter Preparation
MCCE Mechnism
A MCCE run is a 4-step procedure Step 1 is file formatting, step 2 is rotamer making, st...
Multi-Conformation Continuum Electrostatics - MCCE
MCCE is a biophysics simulation program developed at Gunner Lab at City College of New York. MCC...