In principle you could model breaking/forming bonds using a quantum
region. I haven't done it myself.
Bill
On 11/23/17 10:59 PM, Rana Rehan Khalid wrote:
> So in that case can we assume when length of bond increases that may be the
> breaking point of bond. Thanks
>
> On Nov 24, 2017 8:53 AM, "Elvis Martis" <elvis.martis.bcp.edu.in> wrote:
>
>> HI,
>> Using Molecular Mechanics you cannot study bond formation or breaking.
>>
>> Best Regards
>> Elvis Martis
>> Mumbai, INDIA.
>>
>> ________________________________________
>> From: Rana Rehan Khalid <rrkhalid.umich.edu>
>> Sent: 24 November 2017 11:21
>> To: AMBER Mailing List
>> Subject: [AMBER] Can we study the bond breaking event through Md simulation
>>
>> Dear Amber users
>>
>> I am working on the system such a system in which heme bonded with NO on
>> it's distal site while on it's proximal side it make a coordinate bond with
>> histidine but we know through experimental data that when NO bind with heme
>> distal site the proximal histidine heme bond break. I already ran the
>> simulation on the system and I observed that bond length of proximal
>> histidine increases but not break that bond. Kindly guide me.
>> Thank you.
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>>
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Received on Fri Nov 24 2017 - 00:00:03 PST
