[CP2K:3421] Re: Thermostat regions in MD

Teodoro Laino teodor... at gmail.com
Wed Aug 10 06:51:14 UTC 2011

you've forgotten a part of my quote:

> But the thermostat (type/temperature/coupling) has to be the same for all the regions (this is the reason why it cannot be repeated).

Moreover the regions have to cover the full system. 
This means that: this (what you want to do) is not possible.

On Aug 10, 2011, at 3:36 AM, Philippe C. A. wrote:

> On Aug 9, 2:14 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>> This is not possible. The region section is only specifying an ensemble of atoms in which the temperature is kept under control.
> This is exactly what I want. I want to specify an ensemble of atoms
> (say atoms 1 - 250) whose temperature is kept under control by the
> thermostat, and the atoms outside of that ensemble are unaffected by
> the thermostat.
> How do I do that for the Nose-Hoover thermostat? The input file
> section from my previous post apparently is wrong.
>>> &MD
>>>  TEMPERATURE [K] 500.0
>>>    LIST 1 2 3 [...] 250   # My system has 250 particles A and 250
>>> particles B
>>>   &NOSE
>>>    LENGTH 1
>>>    TIMECON [fs] 1.0e-2
>>>   &END NOSE
>>>  TIMESTEP [fs] 1.0 fs
>>>  STEPS 20
>>> &END MD
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