[gmx-users] Re: gmx-users Digest, Vol 58, Issue 33

[Carlo Camilloni]

Thank you,

but is the "conserved energy quantity" written in the energy file
compatible with the use of more than one temperature group?
I ask this because in my tests seems that the "conserved energy  
quantity"
is conserved better using only one temperature group.
(I use pme for electrostatic and v-rescale as thermostat).

Thanks,
Carlo


>
> On Feb 5, 2009, at 11:02 AM, Carlo Camilloni wrote:
>
>> Dear Gromacs users,
>>
>> I am doing some tests with thermostats and I would like to know if
>> someone has just done it. In particular:
> I have not done systematic tests but here are my impressions
>>
>> 1) How big has to be a protein to be coupled with a separate bath?
> a few residues ...
>>
>> 2) Do you know over which time scales a flux of heat is observed
>> between protein and solvent using only one temperature group?
> few 10-100 ps.
>>
>>
>> Thanks,
>>
>> Carlo Camilloni





Dr Carlo Camilloni
Department of Physics, University of Milano
via Celoria, 16 - 20133 Milano, Italy
phone: +39-02-50317654
carlo.camilloni at mi.infn.it
http://merlino.mi.infn.it/~carlo