UFF setting to Hydrogenated DWCNT
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.
Stephane last edited by
Hi Andrea, sorry for the delay. Typization is normally performed automatically (this is a benefit of this SAMSON Element, as described in the paper Artemova, S., Jaillet, L., & Redon, S. (2016). Automatic molecular structure perception for the universal force field. Journal of computational chemistry, 37(13), 1191-1205.). The typization functions are there when you know for sure that you would like to use a different typization, but even then you should refer to the original UFF paper to make sure this is what you want.