What is right after that line?
Bill
On 5/12/16 12:19 AM, ATUL KUMAR wrote:
> Dear amber User, I have run a production run of 100 nanosecond after
> equilibration. And when I am trying to restart the simulation from .rst
> file after 100 nanosecond production run following error is coming in .out
> file
>
> ERROR: I could not understand line 53937
> -0.2190498 -0.3801701 -0.2146155 0.2120442 -0.0483578 -0.1870282
>
> in .rst file, from 53937 line velocity information is given.
>
> the .in file is as follows:
>
> Constant pressure constant temperature production run
> &cntrl
> nstlim=500000, dt=0.002, ntx=5, irest=1, ntpr=50, ntwr=50, ntwx=50,
> ntwv=50,
>
> temp0=300.0, ntt=3, gamma_ln=1.0, ioutfm=1,
>
> ntb=2, ntp=1,
>
> ntc=2, ntf=2,
> &end
>
> please help me out in resolving this problem
> thank you
> *Atul Kuamr jaiswal*
> Research Scholar
> School of Computational and Integrative Sciences
> Centre for Computational Biology and Bioinformatics (CCBB)
> JNU,New Delhi
> India.
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Received on Thu May 12 2016 - 00:30:05 PDT
