Dear all,
I simulated a small molecule which contains a similar to thymine ring,
substituted by one C=O group. I generated partial charges in Gaussian.
During simulation the amide N and some of the carbon atoms of the ring are
not planar.
Is this acceptable? Is it problematic for the mmpbsa calculations ?
Thank you,
Sofia
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Received on Mon Jun 15 2020 - 00:30:04 PDT
