CarbGen

Molecular modelling of carbon based materials has shown promising results in the search for molecular mechanisms of various interactions. One of the challenges of creating these models is the correct incorporation of functional groups in a quantitative fashion, with proper definition of atom types and charges in topology files. Carb GEN is a new computational tool, allowing free and easy design of functionalized carbon materials with complex microporosity detail.

For more details, please consult the associated reference.

Functionalizations

The amount of each functionalization type attached to carbon atoms, given as percentage

Carbonyls

Please choose a value in range 0% to 100%

Carboxyls

Please choose a value in range 0% to 20%

Ethers

Please choose a value in range 0% to 100%

H-termini

Please choose a value in range 0% to 100%

Residue size

Size

rings

Please choose a value in range 1 to 25

number of rings in the x and y directions (Max: 25)

Layers

layers

Please choose a value in range 1 to 5

number of layers (Max: 5)

Porosity

level

Please choose a value in range 0 to 10

microporosity level (From 0 to 10)

Output

TIP ! Consider using multiple replicas, convert the .top files to .itp and insert them into a single simulation box.

Replicas

(Max: 5)

Examples

Cycle through different examples. Try to rotate the carbon model for a better view!

Teste1

Teste2

Teste3

TIP ! Hit copy to reuse the parameters used to create this example