Hi,
I have inpcrd and prmtop files of an enzyme and a small molecule, respectively.
Both are generated by MCPB.py.
( metal ions contained in enzyme as well as small molecule.)
But how to generate coordinates and topology files of the complex (enzyme+small molecule).
Is there any way to combine the two sets of files together?
Or need I use MCPB.py based on the initial complex...The question is can MCPB.py deal with two metal-like sites simultaneously?
Looking forward to hear you help.
Best wishes
Yuan Min
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Received on Tue Dec 12 2017 - 02:30:02 PST
