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.pinedadecas...@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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