[gmx-users] 2. QM/MM (Timofey Tyugashev)

Groenhof, Gerrit ggroenh at gwdg.de
Tue Nov 10 12:31:06 CET 2015

I'm looking to try a QM/MM simulation for a protein-DNA system using
Gussian09 & GROMACS 4.6 (these are available at the local cluster).
Does anyone has any experience working and getting results in this
environment? Are there any notable problems? Should I pay special
attention to any particular topics?


The easiest is to use the gau script at http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian

Concerning notable problems, the main issue is to decide your QM/MM division and QM method and verify the validity of your choices.

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