Dear Prof David Case,
Thank you for the quick reply.
I do still believe that MPa is actually the correct unit.
Inside the code the conversion form 1/A^3 pressure to Pa-s is made on the line
821 of rism1d.F90 file:
write(unit,valFmt) pressureFE&
*1.d24 * boltzmann*rism%pot%temperature
boltzmann*rism%pot%temperature gives J (the value of boltzmann is
specified in constants.F90 file).
To convert from J/A^3 to J/m^3 = Pa one needs to multiply by 1.d30. To
convert from J/A^3 to MPa one would multiply by 1.d24, which is exactly
what is done inside the code.
Kind regards,
Maksim Mišin
On 31 March 2015 at 17:09, David A Case <case.biomaps.rutgers.edu> wrote:
> On Tue, Mar 31, 2015, Maksim Mišin wrote:
> >
> > I believe there is a mistake in the units of bulk solvent pressure and
> > compressibility reported by the latest version of rism1d program.
>
> Our interpretation is that results in older code (AmberTools13 are earlier)
> are incorrect, and that the new results (from AmberTools14) are correct.
>
> Here is the log file from 30 May 2013:
>
> commit 3244a10e1656b2992c19170c63802121fb54b993
> Author: Tyler Luchko <tluchko.rutgers.edu>
> Date: Thu May 30 16:55:45 2013 -0400
>
> rism1d: corrected pressure and compressibility units in output
> was incorrectly reporting MPa instead kPa.
>
> ...hope this helps....dac
>
>
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Received on Tue Mar 31 2015 - 10:30:03 PDT
