Shuangxing Dai wrote:
Yes, "add parameters for crystalline zinc oxide, which require
Buckingham nonbonded interactions", that is what I am doing. I think I
have changed all the necessary parts for the Buckingham potential. Is
there any direct way to accomplish my goal?
No, because it's not a reasonable goal. Your new atomtypes are talking a
different vdW "language". That doesn't work.
Since in ffgmxnb.itp, all the nonbond_params are LJ if the default type
is 1. I only changed the parameters for Zn and O to Buckingham
parameters. And you said "add your functions in the right form in your [
molecule ] section" , I cannot find the right place to change.
Chapter 5 of the manual.
And what
force field to choose if not ffgmx?
That's your homework I'm afraid. You'll have to read the literature.
Mark
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