[AMBER] SCC-DFTB for iron

From: Àngels González Lafont <angels.klingon.uab.cat>
Date: Tue, 31 Oct 2017 17:04:43 +0100

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
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