Hi David,
I recently stumbled upon this. The formatting for "Time:" in
constantph.F90 and constante.F90 is set to f10.3. I guess changing this to
12.3 should do the trick?
Cheers,
El mar., 18 ago. 2020 a las 14:48, David A Case (<david.case.rutgers.edu>)
escribió:
> Constant pH folks: is there a potential problem with format overflows that
> we
> should fix? See message below, especially the final paragraph.
>
> ...dac
>
> ----- Forwarded message from Jonee Lillard <jonelil.mail.regent.edu> -----
>
> Date: Sat, 15 Aug 2020 10:31:14 -0400
> From: Jonee Lillard <jonelil.mail.regent.edu>
> To: amber.ambermd.org
> Subject: [AMBER] Time numbering problem with constant-pH simulations
>
> I have been running three rather long constant-pH simulations of a
> 164-residue protein. The simulations have been going fine, but their output
> has been mostly unanalyzable. Attached is the input file I have been using
> for the simulations.
>
> Error: Could not read CPIN file 'dio1.mono.cpH.md4.cpin'
> Error: reading datafile dio1.mono.cpH.md5.cpout
> Error: Could not read data file 'dio1.mono.cpH.md5.cpout'.
>
> Attempting to use cphstats in CPPTRAJ results in this error.
> > cphstats -dio1.mono.cpH.md4.cpin dio1.mono.cpH.md5.cpout name
> md5.calcpka.dat
> [cphstats -dio1.mono.cpH.md4.cpin dio1.mono.cpH.md5.cpout name
> md5.calcpka.dat]
> Warning: '-dio1.mono.cpH.md4.cpin' selects no data sets.
> Warning: 'dio1.mono.cpH.md5.cpout' selects no data sets.
> Error: No pH data sets.
> Error: Could not setup analysis [cphstats]
>
> I have also noticed that the numbering of the time values in the fifth and
> subsequent .cpout files runs out of characters in the file template and has
> asterisks instead. Could this be responsible for the failure of
> recognition, and if so, how can it be fixed or circumvented, whether
> through the command line or CPPTRAJ?
>
> -- Jonee
>
> ----- End forwarded message -----
>
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>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Tue Aug 18 2020 - 06:30:03 PDT
