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

Carlo Camilloni carlo.camilloni at mi.infn.it
Thu Feb 5 13:33:49 CET 2009

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  
is conserved better using only one temperature group.
(I use pme for electrostatic and v-rescale as thermostat).


> 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

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