[gmx-users] QM/MM excited state optimization
helitrope at 126.com
Mon Jan 19 08:37:33 CET 2015
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?
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