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

Berk Hess gmx3 at hotmail.com
Thu Feb 26 09:25:02 CET 2009


But do you need any other parameters than zinc and oxide?
If not, you can simply remove all other parameters.
If you need other atoms as well, you will need to find
a consistent force field, probably or completely LJ
or completely Buckingham.


> Date: Thu, 26 Feb 2009 09:22:26 +1100
> From: Mark.Abraham at anu.edu.au
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] combination rules -- the part aboutthecombinationrules
> 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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