[gmx-users] genion error
tsurui at med.juntendo.ac.jp
Wed Jan 18 02:53:01 CET 2006
Thank you Yang Ye;
So, what values are appropriate for my system.
ref_t = 300 300
tau_t = 0.1 0.1
caused fatal error.
I think addition of Na+ ion is the reason of error.
----- 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
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> Yang Ye
> /Computational Biology Lab
> School of Biological Sciences
> Nanyang Technological University
> Tel: 6316-2884
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