[gmx-users] activation energy

[Felipe Pineda, PhD]

On 01/14/2013 01:29 PM, Ahmet yıldırım wrote:
> It is the minimum energy required to start a chemical reaction.

OK. In a chemical reaction bonds are built or broken. None of this 
happens during a MD simulation.
> I have a
> structure complexed A and B ligands. I want to calculate how these
> ligands changed
> the activation energy.
You would probably need some kind of (ab-initio) QM calculation to study 
this. It would be a better idea to ask, e.g., the Gaussian community (in 
CCL) for advice.
> 2013/1/14 Felipe Pineda, PhD <luis.pinedadecastro at lnu.se>
>
>> I would first explain what do you mean with activation energy. What
>> definition do you use?
>>
>>
>> On 01/14/2013 01:15 PM, Ahmet yıldırım wrote:
>>
>>> Dear users,
>>>
>>> Is it possible to calculate the activation energy of a structure using
>>> Gromacs? if OK, how?
>>>
>>> Thanks in advance
>>>