Re: [ESPResSo-users] Thermostats

[Mikhail Stukan]

Hi Christoph,

Thanks a lot!!!
Just a small question, if I have particles of type 1 and 2, and I want
to apply a thermostat to type 1 particles only, should I set r_cut to
zero for 2 2 and 1 2  dpd interactions or just not mention these
interactions at all and just set inter_dpd for 1 1 only? (i.e. Do I
understand correctly that inter_dpd is applied only to interactions
which are mentioned explicitly?)

Many thanks in advance,

Mikhail.


On Sat, Apr 2, 2011 at 12:11 PM, Christoph Junghans
<address@hidden> wrote:
>> Axel,
>>
>> Thanks  a lot for the information.
>> I was thinking if this can be achieved via inter_dpd option? By
>> setting r_cut to zero for dpd interactions with (and between)
>> particles which should not be thermostated. Does it sound as a
>> solution or this would create some undesirable artifacts?
>>
>> Many thanks and best regards,
>> Mikhail
>
> Hi Nikhail,
>
> you are absolutely right. I have implemented inter_dpd exactly for that
> purpose.
> The inter_dpd will act only between those particle types for which you have
> set it up. (I think Axel was not aware of this feature.)
>
> Cheers,
>
> Christoph
>>
>> On Fri, Apr 1, 2011 at 7:28 PM, Axel Arnold
>> <address@hidden> wrote:
>>>
>>> On Friday 01 April 2011 17:37:06 Mikhail Stukan wrote:
>>>>
>>>> Dear espresso-users,
>>>>
>>>> Could anyone give me a hint, is there any possibility to apply a
>>>> thermostat (say DPD) only to the particles of a particular type?
>>>>
>>>> Many thanks in advance,
>>>> Mikhail
>>>
>>> Currently not, but someone has recently made a hack here, which is
>>> relatively
>>> easy in thermostat.h. We plan to include that at some time, but for that
>>> we
>>> need an interface, which will need a bit more of work.
>>>
>>> Many regards,
>>> Axel
>>>
>>> --
>>> JP Dr. Axel Arnold
>>> ICP, Universität Stuttgart
>>> Pfaffenwaldring 27
>>> 70569 Stuttgart, Germany
>>> Email: address@hidden
>>> Tel: +49 711 685 67609
>>>
>>>
>>
>>
>
>
> ----- Ende der Nachricht von address@hidden -----
>
>
>
> --
> Dr. Christoph Junghans
> Max Planck Institute for Polymer Research
> Theory Group
> POBox 3148
> D 55021 Mainz, Germany
>
> Phone: +49 6131 379 335
> Web: http://www.mpip-mainz.mpg.de/~junghans
>
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