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

Berk Hess gmx3 at hotmail.com
Wed Feb 18 19:39:09 CET 2009


No pairtypes are for bonded pair interactions,
not for combinations of non-bonded interactions.

The manual tells you how to do this:
[ nonbond_params ]
A_ii A_jj  2  a  b  c6


> Date: Wed, 18 Feb 2009 13:31:43 -0500
> From: chris.neale at utoronto.ca
> To: gmx-users at gromacs.org
> Subject: [gmx-users] combination rules -- the part about the combination	rules
> For LJ interactions, use [ pairtypes ]. For Coulombics there is  
> unfortunately no analogous solution. I am not clear about exactly what  
> you want to do. What "parameters" are you interested in, or by this do  
> you just mean LJ and Q?
> Chris.
> -- original message --
> Hello,
>      I was wondering how to set up parameters for interactions between  
> two different atoms A and B. Since for Gromacs parameters are defined  
> to each kind of atom, I cannot specify parameters between A and B. For  
> Buckingham potential, the rule was:
>     A_ij=(A_ii * A_jj)^(1/2)
> So anyone know how to specify this value while not using the  
> combination rules?
> --snip--
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