HI All
I'm using CLAYFF to simulate a periodic crystal. I tried to geometry optimize the structure, but I got the following error:
The bond increment charging engine has failed to calculate charges for 2 particles.
There are missing or unknown forcefield types.
Unable to calculate energy and gradients.
Geometry optimization finished with an error condition.
I had used this CLAYFF to simulate similar crystal stuctures, it worked fine. For this new structure, I'm almost sure I mannually typed every atom. I don't understand why there are missing or unknown forcefield types. What does "fail to calculate charges for 2 particles" mean? Is there a way to check if every atom is typed?
Thank you.
Jingjing