[gmx-users] Question about nsttcouple
minky0710 at gmail.com
Wed Nov 7 15:43:37 CET 2018
Dear gmx users,
In gromacs manual,
“nsttcouple: The default value of -1 sets nsttcouple equal to nstlist,
unless nstlist <=0, then a value of 10 is used.”
When I did grompp with the following mdp options,
nstlist = 20
tcoupl = berendsen
nsttcouple = -1
tau-t = 0.1
I got a warning message.
WARNING 1 [file pr_nvt.mdp]:
"For proper integration of the Berendsen thermostat, tau-t (0.1) should
be at least 5 times larger than nsttcouple*dt (0.04)"
I think this means that nsttcouple is applied to 20, not 10. This doesn't
match with the one mentioned in the manual. why?
When I also tried nstlist=10, grompp didn’t show any warning.
But the value of nstlist was automatically changed to 40 in mdrun.
Is nsttcouple applied to 10 in this case?
Please give me an advice.
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