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 <[email protected]> > 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 list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- Ahmet Yıldırım -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
