Hi Ahmet,
Yeah. You can use MCPB to generate the RESP charges and force constants for the metal site.
We have written a tutorial, it is currently on:
http://pengfei-li.weebly.com/1/post/2014/03/mcpbmetal-center-parameter-builder-tutorial.html
We are going to transfer the content to the AMBER tutorial webpage in these days. When finished I will send
you an email.
Best,
Pengfei
On Apr 22, 2014, at 12:13 AM, Ahmet Yıldırım <ahmedo047.gmail.com> wrote:
> Hi,
> Zinc are bound to three histidine and a water molecule in active site. Can I calculate the charges using MCPB? I am wondering is the RESP procedure present in AMBER?
>
> Ahmet Yıldırım
>
>
> 21 Nis 2014 tarihinde 22:05 saatinde, Ved Prakash <ved.bakli.gmail.com> şunları yazdı:
>
>> Hi,
>>
>> I have one small suggestion about Gaussian software. You haven't mentioned
>> any details about atoms types of your molecule. Please verify if the
>> basis set you are using is valid for the metal ion. Check Gaussian manual,
>> basis sets section for further details.
>>> On Apr 21, 2014 9:24 PM, "Ahmet Yıldırım" <ahmedo047.gmail.com> wrote:
>>>
>>> Dear users,
>>> I have a metalloenzyme.
>>> 1-) I must conduct the geometry optimization using the ONIOM method and
>>> the B3LYP/6-31g(d):AMBER level of theory. Therefore I have to use Gaussian
>>> software?
>>>
>>> 2-) I want to charges of residues bound to metal and metal in active site
>>> at HF/6-31g(d) level of theory using the RESP procedure. Can I do it using
>>> AMBER? Which tool(s) should I use? And can you suggest me a tutorial?
>>>
>>> Thanks in advance
>>>
>>> Ahmet Yıldırım
>>>
>>>
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Received on Thu Apr 24 2014 - 11:00:02 PDT
