Yes, you can definitely build complex crystal structures out of simple
unit cells in moltemplate, both in 2-D and 3-D.
(Some useless "pretty-pictures" attached.)
I don't have any unit cells for ice water converted to moltemplate
format yet. When I do, I'll post them here, and include them online
with moltemplate.
---- aluminum example ----
Once you did have a unit cell, it is easy to build larger structures
out of them.
Currently, the simplest and example is online. (This example is in
the "aluminum_crystal_strain" directory inside the online examples at
moltemplate.org. This example is probably not yet included in the
version of moltemplate bundled with lammps.) There I define a 4-atom
unit cell for aluminum (adapted from the tutorial by Mark Tschopp and
Nathan R. Rhodes). Using this, you can build a large cube of 10x10x10
array of aluminum unit cells (for example) using this command:
unitcells = new AlCell [10].move(0.00, 0.00, 4.05)
[10].move(0.00, 4.05, 0.00)
[10].move(4.05, 0.00, 0.00)
Or you can build something more complex with it, as in the attached examples.
---- limitations ----
One thing that moltemplate can not do yet is automatically add bonds
between atoms in neighboring unit cells. (However this should not
matter for something like ice, since all of the bonds are between
atoms in the same molecule, in the same unit cell.)
Another limitation is that large structures with millions of atoms are
also difficult to build with moltemplate. (I will fix this limitation
eventually.)
---- future updates ----
I will be posting a big update to moltemplates, so please wait for a
few days. (I will also post an update here in a couple days regarding
the status of the "moltemplate version" of ice.)
Cheers
Andrew
al_cell.lt (1.69 KB)
serpinski_cubes.lt (1.03 KB)
system.lt (736 Bytes)
