[gmx-users] activation energy

Ahmet yıldırım ahmedo047 at gmail.com
Mon Jan 14 13:29:22 CET 2013

It is the minimum energy required to start a chemical reaction. I have a
structure complexed A and B ligands. I want to calculate how these
ligands changed
the activation energy.

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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Ahmet Yıldırım

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