Difference between revisions of "2016 AMBER tutorial with Thrombin"
From Rizzo_Lab
(→I. Introduction) |
(→Antechamber, Parmchk, tLeap) |
||
| Line 12: | Line 12: | ||
====Antechamber, Parmchk, tLeap==== | ====Antechamber, Parmchk, tLeap==== | ||
| + | |||
| + | Omar, Katie | ||
==III. Simulation using pmemd== | ==III. Simulation using pmemd== | ||
Revision as of 13:15, 6 April 2016
For additional Rizzo Lab tutorials see AMBER Tutorials.
In this tutorial, we will learn how to run a molecular dynamics simulation of a protein-ligand complex. We will then post-process that simulation by calculating structural fluctuations (with RMSD) and free energies of binding (MM-GBSA).
Contents
I. Introduction
Yaping
II. Structural Preparation
Antechamber, Parmchk, tLeap
Omar, Katie
