Dear All,
I'm trying to run a multiple fragment minimization. I found how to include
the inter and intra-molecular interactions here:
http://openbabel.org/api/2.3.0/classOpenBabel_1_1OBForceField.shtml
The multiple fragments are coming from different OBMol objects already
established where I'm also doing some rotation and translation. What is the
best way to combine these multiple fragments to a single OBMol object for
the minimization? Is it using the addFragment function? If so, what do the
molAN, fragAN, molBN, fragBN parameters correspond to?
Thanks,
Derick
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