you'll need to write a script if you want to process information from
multiple log files.
the structure ensembles can be obtained from ptraj- just use multiple
traijin lines.
On Tue, May 8, 2012 at 6:43 PM, Nadeem Ahmad Vellore <
Nadeem.Vellore.utah.edu> wrote:
> Dear AMBER Developers,
>
> I need a clarification regarding REMD simulation using AMBER12. I don't
> want to use the -A option for restarting my REMD simulation (this would
> make my files too big by appending the data) and hence I used the -O option
> and divided the simulation into chucks and saved the useful files into
> respective time-framed directories every specified REMD exchanges.
>
> Assuming, I simulated for 5ns with 1ns increment and copied the files in 5
> different directories. How can I combine the trajectory to find the right
> exchange probabilities and low temperature ensemble. Since rem.log will
> start from the begining and forget the information about the previous
> exchanges.
>
> Any idea/comment or hint would be highly appreciated.
>
>
> Regard
> Nadeem
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Received on Wed May 09 2012 - 05:00:04 PDT
