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--
___
gmx-users mailing listgmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_
Express yourself instantly with MSN Messenger! Download today it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/___
gmx-users mailing listgmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php