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
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
On 11/7/18 9:43 AM, minky son wrote:
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
nsttcouple=10 means that nsstcouple*dt(2fs, I guess)=0.02 and your
tau-t=0.1 (5 fold)
when nsttcouple=20, nsstcouple*dt=0.04 so your tau-t is only 2.5 fold. I
think so
On Wed, Nov 7, 2018 at 3:43 PM minky son wrote:
> Dear gmx users,
>
>
> In gromacs manual,
>
> “nsttcouple: The default value
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
