[gmx-users] EM & MD

[Ali Alizadeh]

Dear All users

I ran energy minimization and mdrun for my system with

EM was a good run :

Run parameters
           integrator	= steep	
           dt                  = 0.002
           nsteps            = 50000
           emtol             =100

MD was not a good run :
           integrator	= steep	
           dt                  = 0.002
           nsteps            = 50000
           emtol             =100


           nstxout		= 100		; save coordinates every 0.2 ps
           nstvout		= 100		; save velocities every 0.2 ps
           nstenergy	= 100		; save energies every 0.2 ps
           nstlog		= 100		; update log file every 0.2 ps
           nstxtcout       = 100
           xtc_precision   = 100

This was not converged! then increase emtol to 3000
Terminally it was converged for my mdrun,
But All of the my output files, for example hnum.xvg(g_hnum), are empty. Why?

Sincerely