[AMBER] Running QMMM on Iron Core enzyme

From: Devashish_Das <dasdevashishdas.gmail.com>
Date: Mon, 11 Jun 2018 18:59:41 +0900

Dear Colleagues,

We are trying to run Methane Monoxygenase (MMO) QM/MM simulation with
AMBER/GAMESS. MMO have diiron and forms a peculiar structure known as
diamond core ([Fe2(μ-O)2]) for catalysis.

We are going to run QMMM using AMBER/Gamess, so, metal centre still
required to have amber parameters (obtained by Gamess)?

Also, we have metal centre with residues around (as qm) but after running
the gamess step, it shows the antechamber error, that it can't take
multiple structure.

Thanks & Regards,

Devashish Das
AMBER mailing list
Received on Mon Jun 11 2018 - 03:30:02 PDT
Custom Search