Hi,
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
Berk
Date: Wed, 18 Feb 2009 13:31:43 -0500
From: chris.ne...@utoronto.ca
To: gmx-users@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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