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

[Tsjerk Wassenaar]

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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