Hi Maksim,
This is a communication error on my part. You are correct about the units.
I've updated the output and the changes will be in the next release. Thank
you for catching this.
Tyler
On Tue, Mar 31, 2015 at 10:39 AM, T Luchko <tluchko.lists.gmail.com> wrote:
> Hi Maksim,
>
> This is a communication error on my part. You are correct about the
> units. I am updating the code now. The changes *should* be in the next
> release. Thank you for catching this.
>
> Tyler
>
> > On Mar 31, 2015, at 10:25 AM, Maksim Mišin <mishin1991.gmail.com> wrote:
> >
> > 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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> >>
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Received on Tue Mar 31 2015 - 22:30:03 PDT
