Tutorial - 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