[gmx-users] genion error

[Hiromichi Tsurui]

Thank you Yang Ye;

So, what values are appropriate for my system.

The value 
ref_t        = 300 300
tau_t       =   0.1  0.1
caused fatal error.
I think addition of Na+ ion is the reason of error.

Thank you.

Hiromichi Tsurui


----- Original Message ----- 
From: "Yang Ye" <leafyoung81-group at yahoo.com>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Monday, January 16, 2006 9:15 PM
Subject: Re: [gmx-users] genion error


> As a repeating theme of this list, again, it is not recommended to only 
> couple a few atoms. Just use two groups: Protein and Rest for t-coupling.
> 
> bharat at sscu.iisc.ernet.in wrote:
>>> Please let me know what values of ref_t and tau_t is appropriate for
>>> this calculation. And any other points to correct.
>>
>> i think, u have to use one more column telling ref_t and tau_t for 
>> ions, as shown below
>>
>> ref_t               =3D  300 300 300
>> tau_t               =3D  0.1 0.1 0.1
>>
>>
>> bharat
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> 
> -- 
> /Regards,/
> Yang Ye
> /Computational Biology Lab
> School of Biological Sciences
> Nanyang Technological University
> Singapore
> Tel: 6316-2884
> /
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