Fullerene topology

From: Austin B. Yongye (ybausty_at_yahoo.com)
Date: Mon Oct 26 2009 - 13:40:17 CDT

Hi everyone,
Has anyone performed simulations of fullerenes (C60 in particular) with NAMD using CHARMm parameters? I saw a question in the mailing list back in 2007, but no response.

If yes, how were the atom types and charges set up for the 5,6 bridges, given that these atoms are part of the aromatic six-membered and non-aromatic five-membered rings? Also, there is less electron density the 5,6 bridges compared to the 6,6 bridges.

I came across Dr. Coluci's paper:
Rotational dynamics and polymerization of C60 in C60-cubane crystals: A molecular dynamics study Coluci et al. J. Chem. Phys. 129, 064506 (2008)

but was wondering whether others have done NAMD fullerene simulations as well.



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