[gmx-users] Stochastic Dynamics nsttcouple

[John Whittaker]

Hi all,

Please correct me if this is the wrong list for this particular question.

I have been messing around with the stochastic dynamics integrator in
version 5.1 (yes, it's relatively ancient, but I am testing some things
involving AdResS) and I can't wrap my head around something:

In the src/gromacs/mdlib/update.cpp file, I cannot find a moment when the
parameter "nsttcouple" is used in order to determine when the thermostat
is applied. I'm not sure if this is a stupid question, but are the
friction and noise applied at each step, regardless of the value of
nsttcouple?

I understand that tcoupl is ignored when the SD integrator is used, but
does this mean that nsttcouple is ignored, too?

I am by no means an expert in C++ so I could have easily misunderstood or
missed something, but this question has been plaguing me for a couple
days. Any help I can get to better understand this is much appreciated!

Best,

John