[gmx-users] QM/MM excited state optimization

xiao 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?

Best regards


More information about the gromacs.org_gmx-users mailing list