Re: [AMBER] [BULK] Re: MM-PBSA calculation error

From: Serena Vittorio <svittorio.unime.it>
Date: Wed, 6 May 2020 17:38:01 +0200 (CEST)

Dear David,

thanks for your reply.

This is the result I obtained:

CDF
framespatialatom�
                 title
                      default_name
                                  applicationAMBERprogramsanderprogramVersion17.0
                                                                                 ConventionsAMBERConventionVersion1.0
                                                                                                                     time
                                                                                                                         units
picosecond�spatial�
                   coordinates
                              unitangstrom&
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----- Messaggio originale -----
Da: "David A Case" <david.case.rutgers.edu>
A: "AMBER" <amber.ambermd.org>
Inviato: Mercoledì, 6 maggio 2020 14:36:48
Oggetto: [BULK] Re: [AMBER] MM-PBSA calculation error

On Wed, May 06, 2020, Serena Vittorio wrote:
>
>I'm trying to perform MM-PBSA calculation but when I execute the coordinates extraction I get this error:
>
>At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin')
>Fortran runtime error: Bad value during floating point read.

It looks like the format of your input file may be wrong: it should be a
formatted trajectory file. If it's not obvious from this hint, can you
report the result of typing "head <filename>" where <filename> is the
file used as stdin for your job?

....dac


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-- 
Serena Vittorio
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali
Università degli Studi di Messina
Viale Annunziata, 98168, Messina, Italy
Phone: +39 090 6766465
svittorio.unime.it
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Received on Wed May 06 2020 - 09:00:01 PDT
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