Hello everybody,
I am a new user in Lammps DPD. I already run Lammps in MD and now I wan to run it in DPD type. Now i want to create a hydrophobic particle. In MD, hydrophobic particle I use Silica particle with its surface modified with, for example: DECANE. But now I do not know how to define that particle. I mean how to define hydrophobic beads and how to generate the coordinate in the data file. (in MD, I used fortran to generate coordinate file.
Could you please help me.
Thanks in advance.
Cheers,
XC
Hello everybody,
I am a new user in Lammps DPD. I already run Lammps in MD and now I wan to
run it in DPD type. Now i want to create a hydrophobic particle. In MD,
hydrophobic particle I use Silica particle with its surface modified with,
for example: DECANE. But now I do not know how to define that particle. I
mean how to define hydrophobic beads and how to generate the coordinate in
the data file. (in MD, I used fortran to generate coordinate file.
how would that be different for DPD than for regular MD?
what makes a particle hydrophobic are the
potential parameters, i.e. what you provide
as "pair_coeff" in lammps and you have to
choose (or derive or find) suitable parameters
for your setup.
coordinates are just coordinates.
perhaps you should first spend some more
time reading some publications *on* DPD and
then some more that *use* DPD to get a better
impression of what you will have to do by yourself,
or what you can incorporate from others.
this is "legwork" that you will have to do. since
you know best what you want to be doing,
it is unlikely that somebody will do that for you.
cheers,
axel.