[gmx-users] T-Coupling groups in NVT

[Shima Arasteh]

So accordance with Justin's and your statement, SOL_CL_NA coupling would be a proper option. right?


Thanks for your suggestions

Sincerely,
Shima


________________________________
From: Gunther Lukat <g.lukat at gmx.net>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Thursday, March 21, 2013 4:31 PM
Subject: Re: [gmx-users] T-Coupling groups in NVT


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
>--
>gmx-users mailing list    gmx-users at gromacs.org
>http://lists.gromacs.org/mailman/listinfo/gmx-users
>* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>* Please don't post (un)subscribe requests to the list. Use the
>www interface or send it to gmx-users-request at gromacs.org.
>* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>