[gmx-users] simulation settings

politr at fh.huji.ac.il politr at fh.huji.ac.il
Sun Feb 28 14:00:11 CET 2010

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.
Thank you a lot.

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