Manual Suggestions

[misterbrandonwalker]

Hello,

Just some minor annoyances I encountered while reading the manual. Is it possible to specify that the thermal expansion is isobaric (rather than isovolumetric). Also, can the units for each exp. liquid property be put somewhere? I have to fish around in the code.

Thanks

• Brandon

[misterbrandonwalker]

Additionally I dont understand the dielectirc constant units

This is how I calculated the prefactor for the dielectric constant.

# eps0 = 8.854187817620e-12 * coulomb**2 / newton / meter**2
# epsunit = 1.0*(debye**2) / nanometer**3 / BOLTZMANN_CONSTANT_kB / kelvin

[misterbrandonwalker]

OKay im gonna guess this means (debye)^2/(nm^3)(J)

[leeping]

The dielectric constant is a unitless quantity. I think the other units are printed out during an optimization but I agree they should be documented. I tended to follow the literature precedent when reporting properties of water.

The documentation is outdated and could use some improvements. I'm planning to overhaul it completely and use the Sphinx system instead of Doxygen. However, there are many tasks that are higher in my queue so it might take a while...

[misterbrandonwalker]

Understandable, so much work involved in maintaining a repo. I see units tend to make sense with literature. So to clarify, the input should be (debye)^2/(nm^3)(J) , but then the prefactor is multiplied internally to make it unitless, but input should still have these units?

…

On Tue, Mar 23, 2021 at 1:38 PM Lee-Ping Wang ***@***.***> wrote: The dielectric constant is a unitless quantity. I think the other units are printed out during an optimization but I agree they should be documented. I tended to follow the literature precedent when reporting properties of water. The documentation is outdated and could use some improvements. I'm planning to overhaul it completely and use the Sphinx system instead of Doxygen. However, there are many tasks that are higher in my queue so it might take a while... — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#211 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AKNB26L44DMP3VCKXHVAEMTTFDN3FANCNFSM4ZVNRI2A> .

[leeping]

The input quantities are the dipole RMS fluctuation (in Debye ^2), the temperature (K) and the box volume (nm^3). Here is how the conversion factor is derived for the dielectric constant:

[misterbrandonwalker]

Brilliant thanks!

…

On Tue, Mar 23, 2021 at 2:37 PM Lee-Ping Wang ***@***.***> wrote: The input quantities are the dipole RMS fluctuation (in Debye ^2), the temperature (K) and the box volume (nm^3). Here is how the conversion factor is derived for the dielectric constant: [image: image] <https://user-images.githubusercontent.com/1441560/112207522-778d2b00-8bd4-11eb-9644-7b05da9c8401.png> — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#211 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AKNB26MOYLRN2GMODVP5JWLTFDUXFANCNFSM4ZVNRI2A> .