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 …