On 1/03/2010 12:00 AM, pol...@fh.huji.ac.il wrote:
Dear Gromacs users and developers,
I want to perform simulation of peptide dissolved in water using NPT.
For constant temperature I use Berendsen temperature coupling. Do I have
to define tc-grps for 2 groups (protein and solvent) or I may use
tc-grps =System.
What is the difference? The person who introduced gromacs to me uses
tc-grps = Protein Sol_Ions
but he is not sure why it should be in this way if at all
Can you, please elucidate this issue to me.
There's some quick advice here
http://www.gromacs.org/Documentation/Terminology/Thermostats, otherwise
consult some textbook material.
Mark
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