you have irest=1. Was this a continuation of a run that ended at 300 ps?
On Sat, Apr 14, 2012 at 2:18 AM, Albert <mailmd2011.gmail.com> wrote:
> 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 Sat Apr 14 2012 - 04:30:03 PDT
