Hi everyone,
I'm trying to generate ligand conformers for redesigning an enzyme. I had an input conformation, but when using it to generate conformers, it gave me this error:
Loading internal fraglib
81736 fragments loaded in 0.65 seconds
Title = untitled
Can't assign MMFF type to atom number 44 S
Warning: force field setup failed due to missing parameters for molecule untitled
Can you give me some hints on solving this problem?
Thanks.
Post Situation:
I'm going to guess the ligand automagic-machinery can't figure out...something...about a sulfur atom. What is the chemical entity at that sulfur (thioether, thioester)? Does it look like any of the sulfur types in rosetta_database/chemical/mm_atom_type_sets/fa_standard/mm_atom_properties.txt? (I think that's the relevant file but I'm not sure).