Dear All,

I wonder if lammps has a function to calculate molecule’s euler angle. I find compue variable/chunk could calculate molecule’s msd, com and etc. Thank you!

Dear All,

I wonder if lammps has a function to calculate molecule’s euler angle. I find compue variable/chunk could calculate molecule’s msd, com and etc. Thank you!

Dear All,

I wonder if lammps has a function to calculate molecule's euler angle. I

find compue variable/chunk could calculate molecule's msd, com and etc.

what you see is what you get. there are no secret functions in LAMMPS.

if it is not in the documentation, you will have to program it or

compute it in post-processing.

Thanks Axel. One more question about the code. I find in classes defined related to compute, there are methods like compute_array, compute_vector and etc. But there are no return value for these functions. How do program know which variable is the calculated result? Thank you!

as to be expected, the answer is in the documentation:

http://lammps.sandia.gov/doc/Section_modify.html#mod_3

recommends to look at compute.h and to compare with similar other source files.