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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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