Hi
Technically, no, Andersen does not give you a true canonical ensemble.
However, you would have to look VERY closely at a simulation to figure
out that it is not.
adrian
On 4/1/17 12:04 PM, pengfei li wrote:
> Hi everyone,
>
> A quick question, will ntt=2 (the Andersen temperature coupling scheme) give a canonical ensemble? Thanks!
>
> Best regards,
> Pengfei
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Sat Apr 01 2017 - 14:30:02 PDT
