[Openchemistry-developers] GSoC '16 Proposal

[Geoffrey Hutchison]

> Hi, I am Anish Pednekar, a second year student studying Information Technology at Goa College of Engineering, India. I'd like to contribute to openchemistry through Google Summer of Code. I have gone through the GSoC ideas page and the project - GPU and Multi-Core Enabled High Performance Force Field Calculations interested me.
> 
> I have worked with Cuda and OpenCL before and have successfully completed courses on Udacity and Coursera. I served as a community TA for the Heterogenous Parallel Programming course on Coursera. I am also familiar with Git.

We have a guide on applying here:
http://wiki.openchemistry.org/Applying_to_GSoC

There are several excellent guides to molecular mechanics force fields out on the web, but you might want to look here:
http://vergil.chemistry.gatech.edu/courses/chem6485/pdf/molmech-lecture.pdf

There are two approaches to consider for the project:
1) Adapting an existing force field package (e.g., OpenMM) for other molecular force fields - for example using Open Babel's current force field implementation to export parameters and custom force types to OpenMM XML format.

2) Replacing the current code in Open Babel with a new implementation that is designed to be optimization-friendly, vectorized, and OpenMP-ready. (i.e., it breaks the molecule into work-groups to run on OpenMP or OpenCL threads).

Hope that helps,
-Geoff