irest=1 tells sander that you are restarting dynamics, and ntx=7 tells
sander to load velocities and box dimensions. if you are just performing
MD from a minimized structure, you do not have velocities.
S.Sundar Raman wrote:
>i am a new user to amber.
>i constructed polyala using xleap,then i minimised the system using
>sander program.
>when i am trying to do dynamics i got the following error.pls help me
>in this regaurd.
>
>formatted I/O: end of file -1
>apparent state: unit 9 named polyala.rst1
>last format: (6F12.7)
>Unit 9 is a sequential formatted external file
>*** Execution Terminated (-1) ***
>
>i gave the following inputs for dynamics
>&cntrl
> imin =0,
> IREST = 1,
> NTX = 7,
> NTT = 1,
> TEMP0 = 300.0,
> TAUTP = 0.2,
> ntp = 1,
> taup = 0.2,
> ntb = 2,
> ntc=4,
> ntf=2,
> NSTLIM = 100,
> ntwe = 2,
> ntwx = 2,
> ntpr =5,
>&end
>END
>
>
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Received on Tue Feb 08 2005 - 13:53:01 PST
