[gmx-users] Buckingham and Lennard-Jones potentials in the same simulation
michail.sevasteiadis.14 at ucl.ac.uk
Wed May 6 14:37:45 CEST 2015
Thank you for your reply.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Mark Abraham
Sent: 06 May 2015 12:14
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Buckingham and Lennard-Jones potentials in the same simulation
Usually people want to do this so they can mix models that were not ever intended to work together, so probably won't work together, and proving it does work well together is as much work as parameterizing something consistent in the first place. Leaving that aside, the technical problem is how you choose the functional form by which a Buckingham atom interacts with an LJ atom. grompp's [defaults] section specifies the VDW type, so the only effective way to mix them is to also use some tabulated interactions (e.g. best for the Buckingham), and then you need to specify parameter values that work in B-B, LJ-LJ and B-LJ cases.
On Wed, May 6, 2015 at 11:09 AM Sevasteiadis, Michail < michail.sevasteiadis.14 at ucl.ac.uk> wrote:
> Does anyone know if it is possible to use both Buckingham and
> Lennard-Jones potentials in the same simulation and if so what is the
> way to do it?
> I have searched the mailing list archives without finding any clear answer.
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