[gmx-users] Gromacs for Aerosol Particle Agglomeration

[Lorenzo Isella]

Dear All,
I am 100% new on this list and to Molecular Dynamics in general.
This is what I am interested into (and would like to know if Gromacs is
then the right tool).
I am not really into biology or chemistry, but rather in aerosol science.
I am interested in studying how diesel exhaust aerosol particles,
generally carried by a turbulent exhaust flow, collide and, by
"sticking" together, give rise to complicated structures (idea of
agglomeration).
We now leave aside the technicalities (how they stick, what the
compenetration depends upon etc.), but first of all I would like to know
if Gromacs is the right tool for doing that.
Typically, I deal with concentrations around 10^8 particles per cm^3 and
I need to follow the evolution of the system for some seconds.
The particles carrier-flow is typically turbulent, but collisions are
mainly due to Brownian motion (I am thinking about some Langevin dynamics).
I have access to a few nodes in a cluster (if that becomes a necessity)
but have no experience in running parallel codes.
A last (but not least) question: I installed gromacs on my Debian
Testing laptop; how do I run the examples/tutorials?
Is there any available gromacs code you recommend me to look at for my
specific problem or as a good way to learn the ropes?
Many thanks

Lorenzo