[gmx-users] bonded Buckingham interaction

Berk Hess gmx3 at hotmail.com
Fri Nov 9 10:54:20 CET 2007

>From: "Frankie Montenegro" <frankie.montenegro at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] bonded Buckingham interaction
>Date: Fri, 9 Nov 2007 04:47:02 -0500
>Well, that's not an option, I am using a modified Morse interaction
>already. That
>was straightforward, I only needed to modify bondfree.c
>But I saw in the manual (after sending the first email) the list of
>files that need to be modified to add a bonded interaction, so I'll
>try that. BTW, it would be much easier to use nonbonded Buckingham: is
>there no way I could set up rvdw at 5A while keeping rcoulomb at 10A?

You can always use user-defined tabulated non-bonded potentials.
(see the manual)


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