> But in mmff94s_oop.par file, the general parameter comes before the specific
> parameter.
> This makes the program counts the oop energy term twice.
Ooh, good catch! We've used the original Merck files, so I'm sure many
implementations have the same problem. I'll fix that in SVN trunk now and
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 se
