missing parameter of pi bond distance in off-diagonal section

[dtt507]

Hi,
I used Jax-reaxff to train the molecules of HClO2, HClO3, and HClO4. There are both Cl-O, and Cl=O bonds in these molecules. When I set the offdiag O-Cl r0_pi at parameter # in the ffield file, the trained ffield file does showed the final value is 0.0000.
Additionally, when I included this parameter in the 'params' file, the code did not work.

4 8 5 0.0100 1.1976 1.4536

Could you please fix this issue or show me where I should include this parameter?

Kindest regards,

Thi Ta
DTU, Denmark

[cagrikymk]

Hello,
I think this issue might be related to the following line in the force field parser: helper.py:line 1952.

To be able to use off-diagonal terms, you need to have a valid value for the corresponding single body parameter.
For example, if you have rapt parameter set to 0 for Cl, then the off-diagonal rob2 values corresponding to Cl - X will be ignored. I implemented it this way as it aligns with the other implementations of ReaxFF.

If you think there is some other issue, I could provide more detailed help if you can share the force field with me.