Hi Kenno,I'm generating parameters for my molecular following the "CGenFF tutorial" (file:///E:/documents/ug-tutorial/Charmm/cgenff-tutorial/cgenff_tutorial_old/supp/tutorial.html) and your guidance.
I have finished the part "Target Part".When I do the next "Initial charge optimization using the QM geometry",I'm confused with how to get the file water_constr.inp. Is there any generator to get it? Or should I write it manually? If it's the latter case, how can I prepare "the IC table for surface of interest"? Is there any principles to write this part?
Sorry for so many questions,maybe some are silly.
I'm new for CHARMM and I'm really trapped here. Looking forward for your reply.