Dear AmberUsers,
I am trying to run a QM/MM simulation for a metal active site and the metal
is Fe. However, when i read through amber9 tutorial i see that none of the
QM theories defined in amber9 support Fe. The available theories as
described in the tutorial are
MNDO: H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Zn, Ge, Br, Sn, I, Hg, Pb
AM1: H, C, N, O, F, Al, Si, P, S, Cl, Zn, Ge, Br, I, Hg
PM3: H, Be, C, N, O, F, Mg, Al, Si, P, S, Cl, Zn, Ga, Ge, As, Se, Br, Cd,
In, Sn, Sb, Te, I, Hg, Tl, Pb, Bi
PDDG/PM3: H, C, N, O, F, Si, P, S, Cl, Br, I
PDDG/MNDO: H, C, N, O, F, Cl, Br, I
PM3CARB1: H, C, O
DFTB/SCC-DFTB: H, C, N, O, S, Zn
None of them support element. Can i use the theory which support Zn (for
eg: MNDO or PM3). Is there any specific reason why Fe has not been
included. What are the other options to go ahead with FE.
Thanks and Regards
Soma
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Received on Wed Apr 25 2012 - 05:30:05 PDT
