Hello
We used MCPB for the ZAFF parameter.
I can see from
$AMBERHOME/AmberTools/examples/mtkpp/MCPB/CCCH-2GIV/data/2GIV_large_mk.log
file that histidine was treated as neutral.
However, the resulting charge of the local system comes out to be a non
integer.
It has the charge of -.7684
Thank you,
Christy
Hello Christy,
Where did you get the ZAFF parameters?
I checked the
$AMBERHOME/AmberTools/examples/mtkpp/MCPB/CCCH-2GIV/data/2GIV_large_mk.log
file,
, which is the RESP charge output gaussian file of the CCCH system. and
found the total charge of the system is -1,
which shows it treats the Histidine as neutral.
All the best,
Pengfei
On Jul 1, 2014, at 5:00 PM, Christy Lee <chrstl810.gmail.com> wrote:
> Hello AMBER users,
>
> We used ZAFF parameters for ZN interacting with three cysteines and one
> histidine.
> The expected charge of the local system is neutral:
(Zn+2)(C-)(C-)(C-)(H+).
> However, we have histidine with a neutral charge.
> What could be the problem?
>
>
> Thank you,
> Christy
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Received on Wed Jul 02 2014 - 14:30:02 PDT
