Hello,
I am trying to perform QM/MM simulations using Gromacs 2016.5, especially to model a transition state for a reaction.
I found this tutorial that uses the Linear Transit approach : http://wwwuser.gwdg.de/~ggroenh/EMBO2004/html/qmmmwater.html#top
However, when I try to use the .mdp file from the tutoral (http://wwwuser.gwdg.de/~ggroenh/EMBO2004/water/LT.mdp), Gromacs returns an error saying that the steep integrator is not supported. Am I missing something and is there a way to perform energy minimization with Gromacs at the QM/MM level, or should I use another package ?
Thank you !
Use the Qsite module in the Schrodinger suite for QM/MM calculation. It is easy to use it.
I'd like to stick with Gromacs, so I'm looking for information regarding with Gromacs but thank you for your answer !
Dear Quentin Duez ,
For Gromacs to run QM/MM is mandatory to compile with some specific flags (indicated in the manual). The standard installation unfortunately does not work for this purpose.
For older versions of Gromacs, I suggest the Gerrit Groenhof material as a reference.
http://wwwuser.gwdg.de/~ggroenh/qmmm.html
I don't know if new versions of Gromacs can do this.
good luck
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