Presentation Open Access

Follow-up workshop on Bespoke Fitting

Joshua Horton


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    <dct:title>Follow-up workshop on Bespoke Fitting</dct:title>
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    <dct:description>&lt;p&gt;Based on polling&amp;nbsp;at the OpenFF annual workshop in May 2021 [1], audience members were&amp;nbsp;interested in attending a dedicated session about the upcoming infrastructure to derive and apply &amp;quot;bespoke&amp;quot; parameters to input molecules. This session was held on September 8, 2021. The first ~20 minutes is a presentation, and the next 40 minutes walks through an interactive&amp;nbsp;jupyter notebook [2] showcasing the features and capabilities of the bespoke fitting workflow.&lt;/p&gt; &lt;p&gt;[1] https://doi.org/10.5281/zenodo.4950030&lt;/p&gt; &lt;p&gt;[2]&amp;nbsp;https://github.com/openforcefield/2021-bespokefit-workshop/tree/2021.09.07.0&lt;/p&gt;</dct:description>
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