AMBER Archive (2004)

Subject: AMBER: nanotube parameters

From: MURAT CETINKAYA (cetinkayam_at_psu.edu)
Date: Fri Dec 17 2004 - 14:28:24 CST

Hi Amber users,

I am trying to establish some parameters for a single walled carbon nanotube.

Leap wants an angle parameter for C-C-C bonds, so I used parmcal and got 65.690
and 120.000 as results. However, in the literature I found some values like 562
kJ/mol (=134 kCal/mol).

If I assume the parmcal result in kcal/mol, there is still a large difference
between the values. Is it advisable to use parmcal results for my simulations?

Thanks,
Murat Cetinkaya
Murat CETINKAYA
Biomolecular Materials Lab,
Dept. of Engr. Science and Mechanics,
The Pennsylvania State University,
University Park, PA 16802
office: (814) 863 9967
web: www.personal.psu.edu/muc176
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu