Borobodur

Borobodur

Borobodur

Borobodur

on the motorbike in Java

Prambanan

Prambanan

RSC Symposium on Computational Chemistry, Institute Tecknologi Bandung, Java

Prambanan

From 6th Dec 2016 – 31st Dec 2016, I managed a proper global circumnavigation: London -> Thailand -> Indonesia -> Hawaii -> Portland -> Milwaukee -> Boston -> London. It was all down to a series of meetings that clicked into place at the last second – a good example of how disorganised procrastination can sometimes work for good. Had I conscientiously organised any individual part of the journey in advance, the entire trip wouldn’t have been possible. So I’m chalking this one up to the benefit to leaving things till the last second, and trusting the universe to sort out the details.
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Part 1 outlines the types of systems that we have studied to date using our MS-EVB reactive dynamics codes.

Part 2 describes how to build the MPI-parallelized version of TINKER, along with several examples of how to run it, including geometry optimizations (TS & minima), frequency calculations, single point energy calculations, and an NVE molecular dynamics simulation.

As part of the virtual Winterschool on Computational Chemistry, I gave a presentation outlining the methods that we’ve been developing over the past few years which enable folks to carry out reactive dynamics using the multi-state empirical valence bond (MS-EVB) method.
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