[gmx-users] Question about nsttcouple

minky son minky0710 at gmail.com
Thu Nov 8 07:38:29 CET 2018

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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