2022 AMBER tutorial 1 with PDBID 6ME2

From Rizzo_Lab
Revision as of 14:56, 2 May 2022 by Stonybrook (talk | contribs) (Created page with "== '''Introduction''' == == '''Directory Setup''' == == '''6ME2 Structure Files''' == === '''Receptor File Generation''' === === '''Ligand File Generation''' === == '''Ge...")
(diff) ←Older revision | view current revision (diff) | Newer revision→ (diff)
Jump to: navigation, search


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 Hydrogen Bonds

MMGBSA Calculation