While in my opinion, Andersen heat bath is able to reproduce a canonical
equilibrium distribution, though the way is not physical. It usually
fails to compute dynamic feature such as diffusion coefficient.
Ruxi
On 04/01/2017 02:02 PM, Adrian Roitberg wrote:
> 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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Received on Sat Apr 01 2017 - 16:30:02 PDT
