[gmx-users] How to use the B-T potential with Gromacs
David van der Spoel
spoel at xray.bmc.uu.se
Sun Nov 26 10:45:57 CET 2006
jackyxh at 163.com wrote:
> Hello, all GMX group and users,
> I'm axially compressing a Carbon Nanotube (CNT) with GMX, using AFM-Pull.
> Many referrences say the Brenner-Tersoff potential is employed to
> simulate the bonds and angles in CNT.
> I wonder whether it could be used in GMX and HOW. Has anyone tried that?
> Greatly appreciated to any suggestions.
> thankfully, Jacky Allon
What does it look like?
Have you checked which bonded potentials are available in GROMACS?
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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