[gmx-users] QM/MM excited state optimization

[Gerrit Groenhof]

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