Dear all,
Could somebody confirm to me whether the SCC-DFTB implementation in
AMBER16 (sander) is prepared to run a QM(DFTB)/MM calculation for a
protein with an iron (III) atom in the QM part at a sextuplet
ground-state? I already downloaded the DFTB Fe parameters using the
www.dftb.org link.
Many thanks,
Àngels González
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Received on Tue Oct 31 2017 - 09:30:03 PDT
