<div dir="ltr">Thank you for your feedback! I have submitted the project proposal through the GSoC application website. Looking forward to working with the OpenChemistry team! In the meantime, is there anything I could do? I am going through the OpenBabel code and familiarizing myself with the code and style. I am also trying to familiarize myself with the chemistry as I have no background in it.<div><br></div><div>Thanks,</div><div>-Anish</div></div><div id="DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</table><a href="#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Mar 25, 2016 at 7:18 AM, Geoffrey Hutchison <span dir="ltr"><<a href="mailto:geoff.hutchison@gmail.com" target="_blank">geoff.hutchison@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><div>No. We want your choice as to what you think is the best approach. (We don't know - that's why it's a GSoC project - it's not clear what the best approach is.)</div><div><br></div><div>Hope that helps,</div><div>-Geoff</div><div><div class="h5"><div><br><blockquote type="cite"><div><div dir="ltr">Thank you for your response. I have gone through the links and I would like to ask if we are expected to do both i.e adapting OpenMM for other molecular fields as well as writing a new implementation for the existing OpenBabel code to speed up the calculations using OpenMP/OpenCL?</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 23, 2016 at 9:31 PM, Geoffrey Hutchison <span dir="ltr"><<a href="mailto:geoff.hutchison@gmail.com" target="_blank">geoff.hutchison@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>> 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.<br>
><br>
> 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.<br>
<br>
</span>We have a guide on applying here:<br>
<a href="http://wiki.openchemistry.org/Applying_to_GSoC" rel="noreferrer" target="_blank">http://wiki.openchemistry.org/Applying_to_GSoC</a><br>
<br>
There are several excellent guides to molecular mechanics force fields out on the web, but you might want to look here:<br>
<a href="http://vergil.chemistry.gatech.edu/courses/chem6485/pdf/molmech-lecture.pdf" rel="noreferrer" target="_blank">http://vergil.chemistry.gatech.edu/courses/chem6485/pdf/molmech-lecture.pdf</a><br>
<br>
There are two approaches to consider for the project:<br>
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.<br>
<br>
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).<br>
<br>
Hope that helps,<br>
-Geoff</blockquote></div><br></div>
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