If you look at the paper SI, you will notice parameters for a ligating cysteine that have non-integer charge. The qtot value for that, combined with the qtot value for the heme should add to an integer value (i.e. you'll need define the ligating cysteine with those parameters).
Hope it helps,
Matt
Matthew Fisher
DPhil Candidate in Inorganic Chemistry (L.L.Wong Group)
________________________________
From: David A Case <david.case.rutgers.edu>
Sent: 02 January 2019 13:37:33
To: AMBER Mailing List
Subject: Re: [AMBER] error with HEM parm
On Tue, Jan 01, 2019, Mohammad Salem wrote:
>
> (2) I get complaints from tleap regarding atom types.
> Here is part of the tleap message:
> -------------------------
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-NB-FE-*
> +--- With Sp2 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes
> -------------------------
This is just an informational message, but does indicate that you will
need to define the FE atom via addAtomTypes. This is only really
important if you plan to do QM/MM.
Others will have to address the charge question.
...dac
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Received on Wed Jan 02 2019 - 07:00:03 PST
