Supporting software to generate coordinates for LAMMPS

please always copy the mailing list on your replies.

To be more specific if I want to design a shape of "hand lever".
I am searching if there exist any software where I can draw it and get the

i don't know of any software that does "molecule CAD".

you may get it done by combining and intersecting
various regions in lammps and then using create_atoms.


Whenever the topic of "molecules" comes up, I feel compelled to
mention "moltemplate" case somebody else browsing the message archives has the same question,

I don't know if you are strictly interested in generating molecular
geometry (atom coordinates), or topology, or force-field parameters,
or all three, Moltemplate is reasonably good at solving the last two
problems. Molrwmplate is rudimentary at best at generating atom
coordinates. PACKMOL solves some of these problems, as does VMD and
topotools, which are both worth looking into.

Moltemplate's strengths and limitations are discussed in a recent thread:
(Forgive me for the repost.)



Thanks andrew…

You're welcome!

P.S. I have time these days to answer email questions about it if you
get stuck using it.

Actually, there are some "molecular CAD" programs out there. We use MAPS by Scienomics ( . There is another similar program call Materials Design that I have never used, but I am told it is similar. These are not free but provide interfaces for running certain types of problems in LAMMPS.