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Computational Chemistry in the Cloud

Project Full Title:

Computational Chemistry in the Cloud (HOPE STUDENTS ONLY)

Project Mentor(s):

Polik,William

Project Mentor(s) EMail:

polik@hope.edu

Project Start Date:

5/14/2019

Project End Date:

7/20/2019

Project Description:

Computational chemistry allows the calculation of molecular properties and reactions. Significant computing resources are necessary to achieve near-experimental accuracy, typically involving supercomputers or cluster computers. Such high-end computing resources require large hardware and maintenance costs, which is difficult to justify if they are not being used 100% of the time. Computing resources also have a finite lifetime, as they are over-taken by rapidly changing computer technology.

With the advent of the internet and world wide web, cloud computing presents another model for delivering computational resources. Advantages of cloud computing include:

  • no initial overhead costs
  • no hardware maintenance
  • available on-demand
  • expandable as needed
  • no obsolescence

Students will develop virtual machines that will use cloud computing (Amazon, Google) to carry out computational chemistry calculations (Gaussian, Mopac, Gamess, etc.) with WebMO as a user interface. Students will also develop a "cluster in the cloud", which is an elastic virtual cluster computer that can run multiple jobs from different users simultaneously. The end product will be a cloud resource that can be invoked upon need. Students involved in this project will gain practical experience in cloud computing, which represents the future in delivering computational resources.

This project is open to Hope College students who are majoring in chemistry and/or computer science.

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