[gmx-users] Disk Space

teklebrh at ualberta.ca teklebrh at ualberta.ca
Fri Jun 11 19:56:12 CEST 2010

Dear Gromacs users,

I am running an MD simulation but it looks to me that I am running out  
of disk space.

This is my .mdp file


; Output frequency for coords (x), velocities (v) and forces (f)
nstxout                  = 100
nstvout                  = 100
nstfout                  = 100
; Output frequency for energies to log file and energy file
nstlog                   = 100
nstenergy                = 100
; Output frequency and precision for xtc file
nstxtcout                = 100
xtc-precision            = 100
nstcheckpoint            = 100 ; checkpointing helps you continue  
after crashe. This checkpint file is saved every 1ns

Please tell me which files i need to set zero.

I am planning to run my simulation for 20ns but I want it to run every  
five nanoseconds until i see an aggregations in my system. So how can  
I re-start my simulation every 5ns.

Thank you for your help


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