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
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 21 2014 - 21:30:03 PDT
