VSOMM2

This permits you to create humic substances systems.

Building blocks

Building blocks per molecule

Water molecules

Counter ion

Carbon fraction

Nitrogen fraction

NMR assignment

Carbonyl fraction

Carboxyl fraction

Aromatic fraction

Acetal fraction

Hydroaliphatic fraction

Aliphatic fraction

Forcefield

seed

Instructions
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

Instructions

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