AMBER Archive (2005)

Subject: Re: AMBER: MM_PBSA help, please

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• Maybe in reply to: opitz_at_che.udel.edu: "AMBER: MM_PBSA help, please"
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('binary' encoding is not supported, stored as-is)

I have succesfully installed the patch and the program does start without
an error. But for some reason it does not seem to finish. In this testrun
I'm only using two coordinate sets. It finishes without an error message,
but the *.all.out file only has one set of results, while no statistics
file is outputted. I have attached the input, log and, out file.
I appreciate all of your help!

Best Regards,

Armin

==============Original message text===============
On Tue, 12 Jul 2005 17:57:08 EDT Scott Pendley wrote:

Yes, exactly.

On 7/12/05, opitz_at_che.udel.edu <opitz_at_che.udel.edu> wrote:
> Sorry, another basic question. Once I have implemented the bugfix, I have
> to recompile the program again? So in this case, I have to recompile sander?
>

• application/octet-stream attachment: mm_pbsa_test.in

• application/octet-stream attachment: mm_pbsa_test.log

• application/octet-stream attachment: test_traj_com.all.out

• Previous message: Ilyas Yildirim: "Re: AMBER: TI - frcmod file"
• Maybe in reply to: opitz_at_che.udel.edu: "AMBER: MM_PBSA help, please"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]