Re: [AMBER-Developers] About ntt=2 in AMBER

From: Jason Swails <jason.swails.gmail.com> Date: Sat, 1 Apr 2017 17:21:17 -0400

--
Jason M. Swails 
> On Apr 1, 2017, at 5:02 PM, Adrian Roitberg <roitberg.ufl.edu> 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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> 
> -- 
> 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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