[units] #

All the energy values, length, positions have the units defined here.

Example #

[units]
length = "angstrom"
energy = "kcal/mol"

Input Reference #

[units] #

• energy: String
  • "kcal/mol" or
  • "kJ/mol"
• length: String
  • "nm" or
  • "angstrom"

The unit of mass is AMU and the unit of charge is \( e \) (elementary charge). Currently, unit of mass and charge cannot be changed.

The unit of time will be calculated from the above unit system. For example, with "kcal/mol" and "angstrom", 1 unit-time will be approximately 49 fs.