<div dir="ltr">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:<br>
N-N O-O<br>b0 (nm); 0.1098 0.1207<br>D (kJ mol−1); 941.692 493.50<br>Beta(nm−1) 26.42 26.80<br><br>Do these values seem right and is there anything I should be aware of with my setup?<br>
<br>Thanks,<br>Andy<br></div>