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
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
Many thanks,
Abolfazl