[gmx-users] on "tcoupl= V-rescale"

[Tsjerk Wassenaar]

Why.., not Hy, sorry :p

On Mon, Mar 19, 2012 at 10:17 AM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
> Hey Acoot,
>
> Hy not try the latest version, or at least the version the tutorial was made
> for?
>
> Cheers,
>
> Tsjerk
>
> On Mar 19, 2012 10:13 AM, "Acoot Brett" <acootbrett at yahoo.com> wrote:
>
> Dear All,
>
> I am using the GROMACS 3.3.3 to practice the lysozyme tutorial of Justin
> Lemkul
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html.
>
> For each .mdp used in the tutorial, there is "tcoupl = V-rescale".
>
> However if we do not change the value of tcoupl in any .mdp related step, it
> always fails, and it suggest "ERROR: invalid enum 'V-rescale' for variable
> tcoupl, using 'No'. Next time use one of: 'No' 'Berendsen' 'Nose-Hoover'
> 'yes' 'Andersen' 'Andersen-interval'".
>
> When I change the tcoupl=no, it always works.
>
> Will you please tell me in which situation use 'No' 'Berendsen'
> 'Nose-Hoover' 'yes' 'Andersen' 'Andersen-interval'" separately.
>
> I am looking forward to getting your reply.
>
> Cheers,
>
> Acoot
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands