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
%
Please choose a value in range 0% to 100%
%
Please choose a value in range 0% to 20%
%
Please choose a value in range 0% to 100%
%
Please choose a value in range 0% to 100%
Residue size
rings
Please choose a value in range 1 to 25
number of rings in the x and y directions (Max: 25)
layers
Please choose a value in range 1 to 5
number of layers (Max: 5)
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.
(Max: 5)
Examples
Cycle through different examples. Try to rotate the carbon model for a better view!
TIP ! Hit copy to reuse the parameters used to create this example