Difference between revisions of "2022 AMBER tutorial 1 with PDBID 6ME2"

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(Created page with "== '''Introduction''' == == '''Directory Setup''' == == '''6ME2 Structure Files''' == === '''Receptor File Generation''' === === '''Ligand File Generation''' === == '''Ge...")
 
(Calculating Hydrogen Bonds)
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=== '''RMSD Calculation''' ===
 
=== '''RMSD Calculation''' ===
  
=== '''Calculating Hydrogen Bonds''' ===
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=== '''Calculating Number of Hydrogen Bonds''' ===
  
 
=== '''MMGBSA Calculation''' ===
 
=== '''MMGBSA Calculation''' ===

Revision as of 13:57, 2 May 2022

Introduction

Directory Setup

6ME2 Structure Files

Receptor File Generation

Ligand File Generation

Generating Simulation Parameters

Using TLeap

Equilibrating the system

MD Production

MD Analysis

RMSD Calculation

Calculating Number of Hydrogen Bonds

MMGBSA Calculation