I'm trying to implement your dihedral potential type, but am running into a
few glitches. Do you happen to have any working example files to test out
(eg. input file along with dihedral.dat file) ?
Here is a sample input file for a simple molecule with 4 atoms.
This example uses the "NOF" option (which allows you to omit the
fourth column, -dU/dt). You can check that the forces are what you
think they should be by plotting the text file "testF.dat", which
should be generated when you run lammps. (The "butane.psf" file was
included for visualisation only.)
Incidentally, it looks like I screwed up the format of the
documentation, causing the two examples (":pre" tagged text) to look
garbled. I'll try o get this fixed.
Let me know if you have any questions!
README.txt (373 Bytes)
butane.psf (762 Bytes)
butane.data (791 Bytes)
in.test (1.41 KB)
dihedral.table (4.34 KB)