[gmx-users] Capped CNT

[Christopher Stiles]

I am attempting to run a simulation involving a (10,10) CNT that is capped
on one side. Each time I do this the tube breaks apart in the first few
steps, so I am thinking that the force fields must be modified from how I
have them set just for an un-capped CNT. If any one has done this or could
point me in the correct direction I would be very grateful.

 

I have also included a copy of my *.pdb file in case that is the issue.

 

Thank you!

~Christopher Stiles

 

P.S. I use the following modifications to the ffgmxbon.itp file:

 

#####################################
[ 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
#####################################

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