[gmx-users] suspension of colloids in GROMACS

Vitaly V. Chaban vvchaban at gmail.com
Fri Oct 23 20:34:53 CEST 2015

On Thu, Oct 22, 2015 at 12:17 PM, CARDELLINI ANNALISA <d021974 at polito.it>

> Dear gromacs users,
> In one project, I have to do some coarse grained molecular dynamics (CGMD)
> simulations of nano-colloids (inorganic particles 100-150 nm, 3%wt max very
> dilute) by using soft potentials (e.g. DLVO) and implicit solvent (Brownian
> dynamics or fluctuating hydrodynamics).
>  1) I am wondering if GROMACS is the right tool for that... I mean, in
> principle, it should be possible but is there explicit support for
> colloidal simulations? How can we introduced a proper force field for
> particles interactions?

I believe LAMMPS has more suitable built-in functions. I do not get how you
talk about "very dilute" colloidal solutions while not going to represent
solvent explicitly.

> 2) Do you know someone in the GROMACS team doing colloidal simulations?
> Anyone else in the World?
>  Your help would be highly appreciated.
>  Best regards,
> Annalisa

We do this sort of stuff, but with way smaller particles.

> Annalisa Cardellini, M.Sc.
> Ph.D. student
> E-mail: annalisa.cardellini at polito.it
> SMaLL: http://www.polito.it/small
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