[gmx-users] combination rules -- the part about the combination rules
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?
> -- original message --
> 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?
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