[AMBER] How to resume production phase simulation from power failure?

From: bin wang <wang_p_z.yahoo.com.cn>
Date: Mon, 28 May 2012 23:54:59 +0800 (CST)

Dear Amber users,
I have to restart my production phase simulation from power failure.  I used this script:
 &cntrl
  imin=0,irest=1,ntx=5,
  nstlim=250000,dt=0.002,
  ntc=2,ntf=2,
  cut=8.0, ntb=2, ntp=1, taup=2.0,
  ntpr=100, ntwx=1000,
  ntt=3, ig=-1, gamma_ln=2.0,
  temp0=300.0,
 /
 &wt type='NSTEP0', istep1=122000 /
 &wt type='END' /


Then I used command:
$AMBERHOME/exe/sander -O -i prod.in -o prod.out -p complex_solvated.prmtop -c prod.rst -r prod_restart.rst -x
prod13.mdcrd


But the NSTEP still started from 100.  Could you let me know how to make it work? Thank you very much.
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Received on Mon May 28 2012 - 09:00:04 PDT
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