Dear OpenBabel subscribers,
I found there is problems in calculating oop energy terms in the MMFF94s
forcefield.
The problems is either in the forcefieldmmff94.cpp or mmffs_oop.par file.
In "SETTING UP OOP CALCULATIONS" section (line number 3330 - 3460) of
the forcefieldmmff94.cpp file, this section assumes that the general oop
parameter ( 0 n 0 0 ) comes after the specific oop parameter (type1 type2 type3
type4). It's ok for mmffoop.par.
But in mmff94s_oop.par file, the general parameter comes before the specific
parameter.
This makes the program counts the oop energy term twice.
Regards,
Chong Hak Chae,
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