On Wed, Apr 19, 2017, Rob Arbon wrote:
>
> does anyone know if the EVB option (propagation of ground state
> dynamics) works with any of the RPMD/Instanton methods in Amber?
They are supposed to work together...the original idea was to be able to
do quantum nuclear dynamics simulations on surfaces that represented chemical
reactions.
That said, the code has languished somewhat since the original project
that supported this code development has ended. Jian Liu at Peking University
has continued work in this area, and you might want to contact him for
updates: <jianliupku.pku.edu.cn>. There is also a somewhat recent tutorial
here:
http://www.chem.pku.edu.cn/liujian/tutorials.html
...hope this helps...dac
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Received on Wed Apr 19 2017 - 09:30:02 PDT
