[gmx-users] T-Coupling groups in NVT

[Gunther Lukat]

I general, I have good results with coupling Ions together with the water. 


Dipl.-Inf. Gunther Lukat
g.lukat at gmx.net
www.aplvoro.org



Am 21.03.2013 um 13:56 schrieb Shima Arasteh <shima_arasteh2001 at yahoo.com>:

> Hi,
> 
> I am simulating a system of POPC/Water/Ions/protein.
> Ions are 1 M NaCL and 3 CL atoms to neutralize the system.
> 
> In NVT step, I have coupling groups as :
> tc-grps        = Protein POPC    SOL_CL    
> 
> comm_grps    = Protein_POPC SOL_CL
> 
> when I run the grompp for NVT, I get the error that the 615 Na atoms are not part of any of the T-Coupling groups.
> 
> Now, I 'd like to know if I need to couple Na with SOL_CL such as SOL_CL-Na ? Or I need to create a seperate group for Na?
> 
> Would you please give me suggestions?
> Thanks in advance.
> 
>  
> Sincerely,
> Shima
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