[gmx-users] combination rules -- the part aboutthecombinationrules

Mark Abraham 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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