[gmx-users] Using Morse potentials with ENCAD force field

Andy Shelley robert.shelley at gmail.com
Tue Aug 19 23:41:05 CEST 2008

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?

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