[gmx-users] QM/MM excited state optimization

Gerrit Groenhof ggroenh at gwdg.de
Wed Jan 21 15:08:24 CET 2015


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.



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


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