It's really hard for me to accept the fact that I have to start from beginning as I have spent 6 whole days to get the "snapshot_com.all.out" and "snapshot_rec.all.out" with just some little problems in "snapshot_lig.all.out" which I think maybe due to the programme itself. Since my computation power here is not so strong, it's very frustrated for me to start all the computation from the first snapshot. Is there really no any method to make use of the already produced results to continue calculation?
Best regards!
2011-05-09
geyan
发件人： Bill Miller III
发送时间： 2011-05-09 22:43:46
收件人： AMBER Mailing List
抄送：
主题： Re: [AMBER] How to restart the MM-PBSA?
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
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Received on Mon May 09 2011 - 08:30:03 PDT
