Advanced Input

This permits you to create humic substances systems.

This is the advanced input mask:
  • Number of building blocks: the total number of building blocks the generated system should consist of (10 - 2000).
  • Number of building blocks per molecule: the number of building blocks that one molecule of the system should consist of (2 - 20).
  • Number of water molecules: the total amount of water molecules that should be added to the system (0 - 9000).
  • pH: the pH of the system (1 - 14).
  • Counter ions: Type of cations that should be added to the system in order to make it overall neutral.
  • Carbon fraction: Mass fraction of carbon that the system should have (0.3 - 1).
  • Nitrogen fraction: Mass fraction of nitrogen that the system should have (0 - 1).
  • Fraction of ...: Fraction of carbon atoms part of the respective functional group (0 - 1). The functional group fraction must add up to 1 (all carbon atoms assigned), or in case of wildcards, be less than 1.
  • Random seed: Random seed use to build and place the molecules (1 - 999999).
  • email (optional): Write your email to receive a link with results upon job completion