fix nve/sphere/orientation

Submitted by zamir on Wed, 06/04/2014 - 17:01

Hi All,

I have an integrator that will track quaternion orientations. See the attached fix_nve_sphere_orientation.cpp/h files. In order to use this, you have to compile liggghts with the molecule and asphere packages.

In order to use the integrator, you must use a hybrid atom_style
atom_style hybrid granular molecular ellipsoid

The attached input script and read_data file show the usage in greater detail.

You actually dont need molecular atom_style, but I have included it as it is necessary on my way to developing a bonded particle model.

I need help testing it, check it out. Laterz,

Zamir

EDIT: I put a .txt file extension after each file per the upload rules. I just noticed that underscores were added to the filenames upon upload, you will have to delete them before you compile and run.

EDIT 2 (oct 15, 2014): I updated the cpp and h files because there were some bugs in the first upload.

AttachmentSize
Plain text icon input script2.21 KB
Plain text icon read_data file501 bytes
Plain text icon cpp file6.81 KB
Plain text icon h file1.81 KB
ckloss's picture

ckloss | Thu, 10/09/2014 - 11:20

Thanks for the inspiration - good idea. I'll put something similar into the next release!

Best wishes
Christoph