[gmx-users] activation energy
Dear users, Is it possible to calculate the activation energy of a structure using Gromacs? if OK, how? Thanks in advance -- Ahmet Yıldırım -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] activation energy
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 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] activation energy
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.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 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/**mailman/listinfo/gmx-usershttp://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/** Support/Mailing_Lists/Searchhttp://www.gromacs.org/Support/Mailing_Lists/Searchbefore posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/**Support/Mailing_Listshttp://www.gromacs.org/Support/Mailing_Lists -- Ahmet Yıldırım -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] activation energy
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 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
