Hello :
I found a strange information from AMBER ouput:
NSTEP = 10000 TIME(PS) = 320.000 TEMP(K) = 298.10 PRESS
= -418.2
here is my .in file:
equilibration
&cntrl
imin=0, irest=1, ntx=5,
nstlim=250000, dt=0.002,
ntc=2, ntf=2,
cut=10.0, ntb=2, ntp=1, taup=2.0,
ntpr=500, ntwx=500, ntwr=5000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
ntr=1, restraintmask=':288|:1-287.CA,C,N',
restraint_wt=1.0
/
I use timestep 0.002, if it is at 10000, the time should be 20 PS....
Why doesn't the output file claimed to be 320 PS?
thank you very much.
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Received on Fri Apr 13 2012 - 23:30:03 PDT
