[lammps-users] Generating data files

Dear LAMMPS users,

I'm quite new to LAMMPS and currently I'm gathering information about it reading the manual and so on. I plan to use LAMMPS to simulate self assembled monolayers on metal surfaces. Due to the relative complexity of such systems I wanted to ask if there are tools, preferably with GUI, to generate data files and/or input files?

Thanks in advance

Greets
Lukas

Dear LAMMPS users,

dear lukas,

I'm quite new to LAMMPS and currently I'm gathering information about it
reading the manual and so on. I plan to use LAMMPS to simulate self
assembled monolayers on metal surfaces. Due to the relative complexity

thiols on gold? :wink:

of such systems I wanted to ask if there are tools, preferably with GUI,
to generate data files and/or input files?

there are multiple steps in this process. you have to generate the
corrdinates and you have to determine topology information (bonds,
angle, dihedrals, etc.). i'd assume most people write little utility
programs or scripts to perform those steps.

i'm in the process of writing something along those lines
for VMD. read/write support for lammps data files was added
just yesterday. i have not considered yet to add a GUI and
i honestly, have no idea of how this would be implemented
in a generic way. the better way, IMO, would be to write
tools that generate and assemble the components and their
connectivity information and then generate or modify the
specific systems from scripts.

if you can give me some hints what exactly you will be needing
and how you plan to use a potential generation tool, i can
take those requirements into consideration while completing
the work on the VMD package (most of the code is already part
of the latest alpha versions).

cheers,
   axel.