Dear All,
The chain tool in LAMMPS (http://lammps.sandia.gov/doc/Section_tools.html#chain) was defined in LJ units.
How can I modify the FORTAN source code and convert it to metal units?
Best Wishes!
Dear All,
The chain tool in LAMMPS
(http://lammps.sandia.gov/doc/Section_tools.html#chain) was defined in LJ
units.
there is next to nothing that prevents you from using the code for
metal units. just choose your reference accordingly, e.g. pick sigma
to be 1 angstrom.
How can I modify the FORTAN source code and convert it to metal units?
open it in a text editor, edit away, compile, ready. how else?
Thanks.
My target sigma in units metal 5 angstrom.
and the modified chain.f and input file attached.
But, when visualizing the output data file in VMD. some atom out of the pbc.
Best Wishes!
chain.f (8.1 KB)
defmetal.chain (579 Bytes)
The chain tool knows nothing about units, just geometry.
It writes a data file with a box size and atom positions.
As long as those coords/sizes are correct for your units
(e.g. Angstroms) then you can use it with a LAMMPS input
script in any units you want. You can also edit the data
file to add things like masses, bond coeffs, as you wish.
Your latest problem sounds like a viz problem, not a LAMMPS
issue.
Steve
Thanks.
My target sigma in units metal 5 angstrom.
and the modified chain.f and input file attached.
you messed up the code, you gotta fix the problem. your changes are bogus.