[gmx-users] activation energy
Felipe Pineda, PhD
luis.pinedadecastro at lnu.se
Mon Jan 14 13:35:52 CET 2013
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
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