Hi Christy,
How did you do the charge fitting? Can you send me the input file for the charge
fitting step you did by using MCPB?
All the best,
Pengfei
On Jul 2, 2014, at 5:07 PM, Christy Lee <chrstl810.gmail.com> wrote:
> 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 - 14:30:03 PDT
