> I am trying to generate multiple conformation of small molecules. As a first
> step I am trying to minimize the molecule.
> However when I try to select the forcefield using
> OBForceField* pFF = OBForceField::FindForceField("MMFF94");
> if (!pFF->Setup(obmol1)){
...
> Replacing this with :
> if (!pFF){
> cout << "Not a valid pointer" << endl;
It's generally good advice with C++ to check whether a pointer is valid. In
this case, OBForceField::FindForceField() will return a NULL pointer if MMFF94
cannot be found.
If you're using OB-2.3, I suggest instantiating an OBConversion object first.
In version 2.3, we changed the way plugins are loaded -- they're all loaded at
the same time. So even if you're not using OBConversion for file formats,
you'll want to create one before calling FindForceField().
Hope that helps,
-Geoff
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