Thanks Greg!
Thanks Francois for your response.
Where I’m struggling is with generating locally restrained conformations.
Essentially, my question is about this line of code:
ff.MMFFAddPositionConstraint(1, 0.3, 1.0e5)
My reading of the code page is that the first variable, 1, describes which
Hi Katrina,
you may add multiple constraints, of the same (e.g., positional) or
different kinds. Each of them will result in an additional force field
contribution being added to your system. So you may, for example,
identify a group that you wish to constrain by a SMARTS pattern,
identify th
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