Source Code for Various Examples in CHE T580: Modern Molecular Simulations

Cameron Abrams -- cfa22@drexel.edu

Instructions

1. Clone this repository to your local machine
2. inside it, create a directory my_work where you will do all your testing, etc.
3. It is recommended that you do not edit files in originals; just copy whichever ones you need to my_work when necessary. This is so you can pull updates to this repository without getting errors about unstaged commits.

Code from Frenkel and Smit

Exercises from the Summer School that Daan Frankel and Berend Smit ran for many years has been made available here in FrenkelSmitCodes/Exercises. To compile these programs you will need to be sure to have make and gfortran installed.

Additional Content

1. MD Examples: The md_examples directory has examples of using Gromacs and NAMD for simple MD simulations.
2. WHAM: The wham directory has two examples of using the weighted histogram analysis method.