[gmx-users] mdrun with append option

[Sai Pooja]

Hi,

I am using tpbconv and mdrun to extend a simulation. I use it with the
append option but the files still get overwritten or erased. Can someone
help me in this regard?

Pooja


Commands (in python)
cmd = '(%s/tpbconv -extend %f -s rex_%d.tpr -o rex_%d.tpr)'
%(GROMPATH,dtstep,i,i)
      os.system(cmd)
      time.sleep(1)
      cmd  = 'nbs submit -command "'
      cmd += '(%s/mdrun_mpi -noh -noversion -s rex_%d.tpr -e rex_%d -c
after_rex_%d -cpi restart%d -cpo restart%d -append -g rexlog%d -x rextraj%d
>/dev/null); ' %(GROMPATH,i,i,i,i,i,i,i)
      cmd += '" '
      cmd += '-nproc 1 '
      cmd += '-name "GENHAM-DIHEDRAL-%d" '%(i)
      cmd += '-mail start end '
      cmd += '-elapsed_limit 16h >> rexid'
      os.system(cmd)


-- 
Quaerendo Invenietis-Seek and you shall discover.
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