Actually I think I am using the gromos force field. I have been using
Christopher Stiles page as a guide to get started with using CNT
http://cs86.com/CNSE/SWNT.htm. I realize now that all the modifications were
made to ffgmx files. So I believe I am using the gromos forcefield. Is the
forcefield used defined by the parameters? I have added nonbonded parameters
to ffgmxnb.itp as the following:
[ nonboned_params ]
O N 1 0.0069 1.4016E-05
O O 1 0.0061 9.9676E-06
N N 1 0.0076 1.8778E-05
C O 1 0.0030 4.7908E-06
C N 1 0.0033 6.5271E-06
and the same for pairtypes
[ pairtypes ]
C N 1 0.0033 6.5271E-06
C O 1 0.0030 4.7908E-06
N N 1 0.0076 1.8778E-05
O O 1 0.0061 9.9676E-06
O N 1 0.0069 1.4016E-05
I have put just 200 nitrogen molecules in a 24.7nm x 24.7nm x 12.3nm box
with a 10,10 cnt length 12.3nm. The nitrogen molecules appear to not even
interact with the cnt but it still flattens. Any ideas?
Thanks,
Andy
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