Dear amber community,
I am looking to explore 15N2O in water (dynamical effects) where 15N2O is treated as QM region.
A 14N2O classical simulation is completed and changing the mass
to 15N is possible in this case. However, when starting up energy minimisation for
15N-mass in a QM/MM simulation I get:
LOADING THE QUANTUM ATOMS AS GROUPS
Mask :1; matches 3 atoms
Unable to correctly identify element N1
are there additional changes needed when introducing isotope in QM/MM simulation?
Kind regards,
Pär Håkansson
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Received on Thu Sep 06 2012 - 16:00:03 PDT
