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
