[gmx-users] Question about nsttcouple

[Mark Abraham]

Hi,

Sorry, it looks like the documentation is wrong in that case. Developers
are fond of doing fancy things and not remembering all the things that
depend on it. I imagine that nsttcouple gets 10 chosen, and only later is
nstlist changed. The interpretation and behaviour of nstlist have
unfortunately changed over many years...

Mark

On Thu, Nov 8, 2018 at 12:38 AM minky son <minky0710 at gmail.com> wrote:

> Thank you for reply
>
> [ Input values in mdp file ]
> nstlist = 10
> nsttcouple = -1
>
> After gmx mdrun, ‘nstlist’ is automatically changed from 10 to 50.
>
> I expected that both ‘nstlist’ and ‘nsttcouple’ would be changed to 50,
> because ‘nsttcouple=-1’ means ‘nsttcouple=nstlist’.
> But, nstlist =50 and nsttcouple= 10 were written in log file.
> Which value was used for nsttcouple? 10 or 50?
>
> I’m not sure, because .log file shows input mdp parameter values, not
> automatically changed values (GROMACS 2018).
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