[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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