[gmx-users] QM/MM excited state optimization

[xiao]

Dear Gerrit,


Thank you very much for your reply!


I also use ORCA :). Do you mean that the geometry optimization is performed in ORCA but not in Gromacs, and in the other cases, the optimization is performed in Gromacs?


Best regards


Fugui








At 2015-01-21 22:08:20, "Gerrit Groenhof" <ggroenh at gwdg.de> wrote:
>Hi,
>
>Unless you use ORca, optimization can only be carried out with Gromacs's own optimization routines (steep, cg, or l-BFGS).
>
>The most critical aspect of your plan will be an accurate description of the correct electronic state.
>
>Best,
>
>Gerrit
>
>Dear Gromacs users,
>
>
>I am interested in doing an geometrical optimization of an excited state of Tryptophan  (an amino acid) in a protein. The method is a combination of Gromacs and Gaussian09. However, i found some information like that in the official website of Gromacs:　Optimization !!!! not working properly, I will fix this soon !!!!! （http://wwwuser.gwdg.de/~ggroenh/qmmm.html）
>
>
>I would like to know whether it is possible now to do optimization by QM/MM now in Gromacs?
>
>
>Best regards
>
>
>Fugui
>
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