Hi, I need to rerun a QM/MM trajectory and calculate charges on QM/atoms at
each frame. I am using imin=5 and maxcyc=0 (in order to perform Single
Point calculation). But the "printcharges=1" statement is not working,
because they are not in the mdout. Does anybody know how to fix this?
Regards.
David.
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Received on Thu Feb 01 2018 - 06:00:02 PST
