Units

GALAMOST stores and computes all values in reduced units. The quantities in real units can be converted into the ones in reduced units by defining a set of fundamental units by user himself.

Fundamental Units

The three fundamental units are:

  • distance - \(\mathcal{\sigma}\)
  • energy - \(\mathcal{\varepsilon}\)
  • mass - \(\mathcal{m}\)

Temperature units (thermal energy)

GALAMOST accepts all temperature inputs and provides all temperature output values in units of energy: \(k_{B} T\), where \(k_{B}\) is Boltzmann’s constant. In reduced units, one usually reports the value \(T^* = k_{B}T/\mathcal{\varepsilon}\).

Charge units

The charge used in GALAMOST is also reduced. The units of charge are: \((4 \pi \epsilon_0 \epsilon_r \mathcal{\sigma} \mathcal{\varepsilon})^{1/2}\), where \(\epsilon_0\) is vacuum permittivity and \(\epsilon_r\) is relative permittivity.

With \(f= 1/4\pi \epsilon_0=138.935\text{ }kJ\text{ }mol^{-1}\text{ }nm\text{ }e^{-2}\), the units of charge are: \((\epsilon_r \mathcal{\sigma} \mathcal{\varepsilon}/f)^{1/2}\). Divide a given charge by this quantity to convert it into an input value for GALAMOST.

Common derived units

Here are some commonly used derived units:

  • time - \(\tau = \sqrt{\mathcal{m} \mathcal{\sigma}^2/\mathcal{\varepsilon}}\)
  • volume - \(\mathcal{\sigma}^3\)
  • velocity - \(\mathcal{\sigma}/\tau\)
  • momentum - \(\mathcal{m}\mathcal{\sigma}/\tau\)
  • acceleration - \(\mathcal{\sigma}/\tau^2\)
  • force - \(\mathcal{\varepsilon}/\mathcal{\sigma}\)
  • pressure - \(\mathcal{\varepsilon}/\mathcal{\sigma}^3\)

Example physical units

There are many possible choices of physical units that one can assign. One common choice is:

  • distance - \(\mathcal{\sigma} = \mathrm{nm}\)
  • energy - \(\mathcal{\varepsilon} = \mathrm{kJ/mol}\)
  • mass - \(\mathcal{m} = \mathrm{amu}\)

Derived units / values in this system:

  • time - picoseconds
  • velocity - nm/picosecond
  • pressure - 16.3882449645417 atm
  • force - 1.66053892103218 pN
  • \(k_{B}\) = 0.00831445986144858 kJ/mol/Kelvin