Re: [AMBER] mm_pbsa.pl, that I'm doing this right?

From: CRISTIAN ROSSI PERARO <cristianrossi.quimica.ufla.br>
Date: Mon, 11 Apr 2016 16:07:42 -0300 (BRT)

all the times I'll run MM-pbsa.pl method for this molecule appears this error shown in the Screenshot-1.png, when I delete these two files files that appear in error we perform again the input WORKING ___ binding_energy.mmpbsa, thereby I can get results, my doubt is if I can do this, because I have not found or another method to solve it.

thank the teacher's attention.
----- Mensagem original -----
De: "Ray Luo" <rluo.uci.edu>
Para: "amber" <amber.ambermd.org>
Enviadas: Segunda-feira, 11 de abril de 2016 12:25:21
Assunto: Re: [AMBER] mm_pbsa.pl, that I'm doing this right?

I'm not sure we understand your question. If you did something wrong
in a previous run and wanted to correct it, I think the best thing is
to rerun the job AFTER deleting all generated files. Make sure you
redo your job in a clean folder.

All the best,
Ray

--
Ray Luo, Ph.D.
Professor
Biochemistry, Molecular Biophysics, Chemical Physics,
Chemical and Biomedical Engineering
University of California, Irvine, CA 92697-3900
On Sun, Apr 10, 2016 at 11:17 AM, CRISTIAN ROSSI PERARO
<cristianrossi.quimica.ufla.br> wrote:
> I'm having this problem that I have attached the picture, when I delete the file pbsa_rec.20.out and snapshot_rec.crd.20 and use the command again = $ AMBERHOME / exe / mm_pbsa.pl WORKING ___ binding_energy.mmpbsa > WORKING___binding_energy.pl I get results , that I 'm doing this right?
> Attached files.
> The molecule is a tetracycline and the system is the tetracycline complexation with B-cyclodextrin for B-cyclodextrin and the complex I can usually get the results but for tetracycline happens mentioned above.
>
> I appreciate the attention.
>
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Received on Mon Apr 11 2016 - 12:30:04 PDT