I want simulate the DWCNT with UFF-fire but i not sure of setting right parameters. My model of DWCNT is hydrogenated and when set typization, don't know if to set C_2 or H_.
This question repeat itself when have to set bond order, max coordination and valence.
Posts made by Andrea
UFF setting to Hydrogenated DWCNT
Lennard Jones simulator, epsilon value
Hi, I would like use a Lennard Jones simulator for DWCNT, but the litterature epslon parameter is a more smal than minimum set point (0,003 vs 0,01).
Another question: someone simulated a DWCNT with Lennard Jones? what value to Epsilon and Sigma parameters used?