[gmx-users] QM/MM excited state optimization

[xiao]

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