Unfortunately, there is no way to restart a killed MMPBSA.py calculation from the place it died. You will need to start it over from the beginning.
-Bill
On May 17, 2014, at 7:50 AM, Arun Kumar Somavarapu <arunks.imtech.res.in> wrote:
>
>
> Dear Sir,
>
> When I was trying to calculate MMPBSA for a complex, my job got killed
> after "calculating complex contribution" due to time limit that was
> given to me. Kindly suggest me how to extend the calculation from where
> it got killed. I am using AmberTools13 with fallowing parameters
>
> Input file for running PB and GB in serial
> &general
> endframe=2000, keep_files=2,
> /
> &gb
> igb=5, saltcon=0.100,
> /
> &pb
> inp=2,
> istrng=0.100,
> /
>
> Thanks & Regards
> --
>
> Arun Kumar Somavarapu
> Project Fellow,
> Dr. Pawan Gupta Lab,
> Protein Science and Engineering Dept,
> Institute of Microbial Tecnology,
> Sec 39-A, Chandigarh - 160036.
>
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Received on Sat May 17 2014 - 05:30:02 PDT
