There is no real way to restart the mm_pbsa.pl calculation. Of course, if
you have already generated the snapshots, you won't have to do that again.
But the calculation itself will need to be restarted from the beginning.
-Bill
On Sun, May 8, 2011 at 9:16 AM, geyan <geyan.big.ac.cn> wrote:
> Dear all Amber friends,
> I met a problem in calculating the MM-PBSA. I have 4000 snapshots in
> total, but when I use the "mm_pbsa.pl" script to calculate the binding
> energy, I met some mistakes in the final period. Now my question is how can
> I restart the calculation from the stop point, that is not recalculate from
> stratch.
>
> 2011-05-08
>
>
>
> geyan
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun May 08 2011 - 06:30:03 PDT
