There shouldn't be a problem with that. The 10.3 field dates back to the
original ca. 2004 implementation where timescales we're seeing now weren't
really feasible.
All the best,
Jason
On Tue, Aug 18, 2020 at 9:02 AM Stephan Schott <schottve.hhu.de> wrote:
> 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 -----
> >
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
> >
>
>
> --
> Stephan Schott Verdugo
> Biochemist
>
> Heinrich-Heine-Universitaet Duesseldorf
> Institut fuer Pharm. und Med. Chemie
> Universitaetsstr. 1
> 40225 Duesseldorf
> Germany
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
Jason M. Swails
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Received on Tue Aug 18 2020 - 10:30:03 PDT
