Dear RISM developers,
I believe there is a mistake in the units of bulk solvent pressure and
compressibility reported by the latest version of rism1d program. Here is
the part of the output for the bulk water calculation with the earlier
version of the program:
#Global properties
#Description Variable Units
Value
Compressibility xi [10e-4/MPa]
7.16736716E+000
Pressure_(Free_Energy) Pfe [MPa]
5.95538921E+002
The newest version of rism1d, included in AmberTools 14, outputs the
following:
#Global properties
#Description Variable Units
Value
Compressibility xi [1/kPa]
7.16736716E-004
Pressure_(Free_Energy) Pfe [kPa]
5.95538921E+002
The values are exactly the same, but MPa were changed to kPa.
The code responsible for pressure and compressibility computations is the
same in both versions. Additionally, the line that converts pressure from
what I believe to be kT/A^3 to MPa is the following in both versions:
pressureFE*1.d24 * boltzmann*rism%pot%temperature
If I understand correctly 1.d24 comes from the 1.d30 A^3/m^3 * 1.d-6
MPa/Pa.
Then, to get kPa this coefficient should be 1.d27.
I would appreciate if you can clarify this issue for me.
Thank you,
Maksim Mišin
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Received on Tue Mar 31 2015 - 07:30:03 PDT
