[gmx-users] Buckingham and Lennard-Jones potentials in the same simulation

Mark Abraham mark.j.abraham at gmail.com
Wed May 6 13:14:29 CEST 2015


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:

> Hi,
> 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.
> Regards,
> Michail
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