Hello dear friends
How can I simulate or make a pdb file to simulate graphyne sheet using lammps or atomsk or any other softwares?
Best regards
Hello dear friends
How can I simulate or make a pdb file to simulate graphyne sheet using lammps or atomsk or any other softwares?
Best regards
This is too generic a question. you could as well ask how to do a simulation (anser: read the documentation and text books).
here are some questions to help guide you asking a better question:
axel.
In addition to Axel's questions, I have just one thing to add:
One thing to keep in mind is that regardless which force field you
use, it will be difficult to assemble long carbon chains with
alternating single and triple bonds using traditional molecule builder
tools because most force-fields attempt to infer the bond types (and
angle types, etc) from the atom type alone. And the atom type in the
middle of these long carbon chains is the same. So there's no way for
the molecule builder to know if a bond between a given pair of carbon
atoms should be a single or a triple bond. So my guess is that you
will have to assign the bond types between these atoms in the
acetylene chains manually. (Probably by writing a script to modify a
portion of the data file or .LT file.)
Good luck.
Andrew