[gmx-users] Lennard-Jones mixture with non-standard mixing rules and different interaction cut-offs -- simple way to implement?

Mark Abraham mark.j.abraham at gmail.com
Wed Jul 18 11:48:42 CEST 2018


Hi,

Only tables can implement either of your requirements.

Mark

On Tue, Jul 17, 2018, 15:35 Yehuda E. Altabet <altabet at princeton.edu> wrote:

> Hello all,
>
> I'd like to simulate a Lennard-Jones mixture.
> For simplicity, let's say it's a binary A B mixture.
>
> However, sigma_AB and epsilon_AB are set independently (i.e. NOT derived
> from a standard mixing rule of AA and BB parameters).
> In addition, I'd like AA, BB, and AB interactions to all have different
> interaction cut-offs.
>
> Is this possible to implement in a simple manner or does this require
> using a tabulated potential?
>
> Thanks!
> -Elia
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list