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Introduction
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MDFF Tutorial
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MDFF Tutorial
Contents
Overview of MDFF commands
A simple MDFF example
Generating a simulated density map
Converting the density map to an MDFF potential
Rigid-body docking the structure into the density map
Preparing the initial structure
Defining secondary structure restraints
Running the MDFF simulation with NAMD
Visualizing the MDFF trajectory
Calculating the root mean square deviation
Calculating the cross-correlation coefficient
MDFF with explicit solvent
Preparing the initial structure
Preparing the density map
Running the MDFF simulation
Analyzing the results
MDFF with Domain Restraints
Preparing the initial structure
Setting up the Domain PDB file
Running the MDFF simulation
Analyzing the results
MDFF with Symmetry Restraints
Preparing the initial structure
Setting up the Symmetry PDB file
Setting up the Transformation Matrix File
Running the MDFF simulation
Analyzing the results
xMDFF: MDFF for Low-Resolution X-ray Crystallography
Preparing the initial structure
Setting Up NAMD Configuration Files for xMDFF
Analysis of xMDFF refinements
MDFF GUI and Timeline Analysis
Setting up simulations with the MDFF GUI
Interactive MDFF
Timeline Analysis
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