[gmx-users] CNT Simulation with GROMOS96 43a1 force field

[David van der Spoel]

Christopher Stiles wrote:
> 
> 
> I am simulating a carbon nanotube in water, I have been able to get it 
> working for the Gromacs force field by modifying ffgmxbon.itp in the 
> following way:
> 
>  
> 
> #####################################
> [ bondtypes ]
> ; i j func b0 kb
> C C 1 0.14210 478900.
> #####################################
> [ angletypes ]
> ; i j k func th0 cth
> C C C 1 120.000 397.480
> #####################################
> [ dihedraltypes ]
> ; i l func q0 cq
> C C 1 0.000 167.360
> #####################################
> 
>  
> 
> I wish now to use the GROMOS96 43a1 force field, so I tried modifying 
> ffG43a1bon.itp in the following way:
> 
> 
Check which atomtype is used in your top file and match that with the 
type you use here: C.
CHapter 5 in the manual will tell you some more.

-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se