Correctly UFF and Dreading force filed type assigned reference structures?

I need some reference molecules with correctly assigned UFF and Dreading atom types.
I wanted to use BIOVIA Materials Studio for this purpose, but after a lot of test I see the MM type recognition engine in Materials Studio generates nonsense (not what is defined in the force filed atom types definitions) … It use O_R instead of O_2, it puts S_R everywhere e.t.c. …

Does anybody have a set of correctly MM type assigned molecules done e.g. by RDKit, OpenBabel or some different commercial engine than Materials Studio ?
It will be nice to have sample of all possible MM types …

I need such reference to check an MM type recognition engine for GULP on which I work is working correct …

Hi Michal,

I see no such problem in MatStudio; forcefield types assigned by GULP or Forcite are the same and correct for UFF and Dreiding. Could you send an example that doesn’t work for you?
Yours

Sure. Some examples for UFF (Dreading gives similar errors).
CSD codes of the structures - you can download them from CSD:
CSD code , incorrect in MS, correct according UFF definition
DMETSO06 , S_R, S_3+2
CEGQAJ , O_R (OH oxygen !!) , O_2

Reproduction:

  • load cif in MS
  • rebuild crystal, assign bond types
  • assign MM types in the Forcite menu

I can give you more later - I am just developing my engine for atom type recognition
and have a list of inconsistency …