[gmx-users] output control

Pierre Ghesquiere pierre.ghesquiere at univ-perp.fr
Mon Oct 12 08:45:15 CEST 2015


I think you could do two successive trajectories. One during the 1.8  
ns and another of 200ps. Then you use different writing frequencies  
for the two simulations.


Maryam Kowsar <maryam.kowsar at gmail.com> a écrit :

> Dear users,
> I have a simulation which lasts in 2ns and has around 4G trajectory if Iset
> nstxout = 1000. I need the output file of coordinates and velocities
> written every step which means a 4000G output file! Is there a way that I
> can manage the tarjectory so that only in the last 200ps of simulation it
> is written every step? If not, can I set nstxout = 1000 and get data for
> every step after the simulation?
> Thank you.
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