[gmx-users] Huge .trr file

Francesco Tordini tordini at tiscalinet.it
Tue Apr 1 10:35:01 CEST 2003


Dear all, 
i'm performing a long dynamics run (~5 ns) on an asymmetric membrane
model. 
The .trr file is growing very quickly, and now is 14 GB long at 4 ns!
I'm hoping it will finish well, but my hard disk is nearly full.
Maybe it's a trivial question, but anyone knows how to reduce the .trr
output in a sensible manner (for future calculations, obviously)? My
actual mdp file is:

integrator               = md
tinit                    = 0
dt                       = 0.001
nsteps                   = 5500000
nstcomm                  = 1
                                                                                 
nstxout                  = 100
nstvout                  = 100
nstfout                  = 0
nstlog                   = 100
nstenergy                = 250
nstxtcout                = 1000
xtc-precision            = 1000
xtc_grps                 = DPPC DPPE DPPS SOL NA

Cheers

Francesco

------------------------------------------

Dr. Francesco Tordini
Università di Milano-Bicocca
Dipartimento di Biotecnologie e Bioscienze
P.zza della Scienza, 2 - 20126 Milano
Tel.  0264483473 / Fax. 0264483478
cell. 3282794451
email tordini at tiscalinet.it




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