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

[Christopher Stiles]

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:

 

;     ICB(H)[N]    CB[N] B0[N]

#define gb_47     0.142100  4.7890e+06

; C     -   C

;

 

;  ICT(H)[N]  CT[N]  (T0[N])

;

#define ga_47       120.00      397.48

; C      - C     - C

;

 

; ICQ(H)[N] CQ[N] (Q0[N])

;

#define gd_21     0.000       167.36        2

; -C-C-

; 

 

 

I think either I have put these in incorrectly or this in not the equivalent
place to put them in this force field.

 

So any one that could point me in the correct direction would be amazing. 

 

Thank you very much for your help!

 

~Christopher Stiles 
College of Nanoscale Science and Engineering (CNSE)
State University of New York, Albany, New York 12203, USA
 
p.s. Sorry for not including a subject last e-mail

 

 

 

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