Hello, I am John Eric Tiessen (Jet) and welcome to the first blog post for this development blog. To get started, I want to go over the purpose of this blog, how I will be using it and why you should be interested in it.
Purpose:
The reason for creating this blog is to help document the creation of several molecular dynamic simulation tools which I will developing over the course of this summer. These tools will be an important part of my senior research project at Valparaiso University and will form the basis of any research that I intend to carry out next year.
Blog Use:
My intention with this blog is to create an open and easily accessible platform for people to both view, criticize, inquire and, perhaps, help improve the code which I will be working on. Overall, the point is to make this work as public as possible so as nothing is left undocumented and unexplained in the development process.
The Interest:
If you happen to use theoretical chemistry programs in your line of work then this blog will probably be of some interest to you and your colleges. During this development project I intend to create at least two scripts/programs which will accomplish the following tasks: Perform NEB (Nudged Elastic Band) simulations using Gaussian, and link this script to Jmol so as to create a seamless GUI that does not require a user to understand command line. Also, I intend for my code to be completely free and well supported. Lofty ambitions maybe, but we'll see what I can get done over the course of the summer.
If you do happen to have a vested interest in this project, please let me know! I am very open to feedback and I am excited to have input from any source!
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