I have added a mixture of oxgen and nitrogen to a simulation with a cnt.
The oxygen and nitrogen use morse potentials and the cnt uses the encad
force field. Previously I simulated the cnt with the default water and it
worked well. When using my "air" mixture the cnt collapses even if a small
number of molecules is added. The values I am using for the potentials are:
N-N O-O
b0 (nm); 0.1098 0.1207
D (kJ mol−1); 941.692 493.50
Beta(nm−1) 26.42 26.80
Do these values seem right and is there anything I should be aware of with
my setup?
Thanks,
Andy
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