[gmx-users] combination rules -- the part aboutthecombinationrules
Mark.Abraham at anu.edu.au
Wed Feb 25 23:22:26 CET 2009
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.
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