UFF setting to Hydrogenated DWCNT



  • Hi
    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.
    Thanks



  • 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.


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