MM/GBSA tutorial by NAMD and MolAICal

1. Introduction
In this tutorial, the MolAICal (https://doi.org/10.1093/bib/bbaa161) is used to calculate the MM/GBSA between ligand N3 and SARS-CoV-2 Mpro based on molecular dynamical (MD) simulated results by NAMD. This tutorial is just a demo. To save running and storage space, only 25 frames of MD simulated trajectories of SARS-CoV-2 Mpro in complex with N3 are selected for this tutorial. 

2. Materials
2.1. Software requirement
1) MolAICal : https://molaical.github.io
2) NAMD: https://www.ks.uiuc.edu/Research/namd/

2.2. Example files
1) All the necessary tutorial files are downloaded from:
https://github.com/MolAICal/tutorials/tree/master/004-MMGBSA

For more detailed procedures, please go to https://molaical.github.io, and click the section named "Tutorials" in the left part of webpage. Once "Tutorials" open, you can freely find pdf file about this tutorial (see Figure 1):

                                                             Figure 1

You can repeat this tutorial according to the content of pdf file.