[gmx-users] TRR file with nstxout= 0

Steven Neumann s.neumann08 at gmail.com
Fri Apr 27 17:22:40 CEST 2012


Dear Gmx Users,

I am running 2 us simulation in implicit solvent model:

define        = -DPOSRES
integrator    = sd        ; leap-frog integrator
nsteps        = 500000000     ; 0.004 * 500000000= 2 us
dt        = 0.004         ; 4 fs
; Output control
nstxout       = 0
nstxtcout    = 50000        ; xtc compressed trajectory output every 2 ps
nstenergy    = 10000      ; save energies every 2 ps
nstlog        = 10000     ; update log file every 2 ps

How come my trajectory (trr) is being created and takes 80 GB?

Steven
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