Dumping style #31
Description
Dear PyLAT developers,
Thank you to all of you for making this code public.
I am somehow confused about the dumping style readable by this code. In the original paper, it says: "PyLAT also assumes that the outputs of the thermo and dump commands use the custom style with x, y, and z coordinates unwrapped." That means xu, yu, and zu!
However, in the example files, dumping has been applied per unscaled positions (x,y,z):
dump DUMP all custom 500 ${NAME}.lammpstrj id type x y z mol
- finally, should the positions in the trajectory files be unwrapped or unscaled?
- Can we print other information other than those required ones (like image flags) in the dump files?
Many thanks,
Abolfazl