[gmx-users] QM/MM optimization in gromacs/gaussian (nikolaev at spbau.ru)

Groenhof, Gerrit ggroenh at gwdg.de
Thu Mar 1 15:46:14 CET 2018


It is possible, but only using gromacs' internal optizers: SD(steep), CG, or BFGS. 
And you can only optimise minima, not transition states.


Message: 3
Date: Thu, 1 Mar 2018 12:44:53 +0300
From: nikolaev at spbau.ru
To: gmx-users at gromacs.org
Subject: [gmx-users] QM/MM optimization in gromacs/gaussian
Message-ID: <ff117f222d3d76fdce88a36282ae90b6.squirrel at mail.spbau.ru>
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Dear all!

I need to perform the QM/MM optimization in the Gromacs/Gaussian
interface. However, I know that in 2015 this was not possible.

The question: is there such an opportunity nowadays (I use gromacs 5.1.2)
and which kind of parameters I need to write in the .mdp file in order to
obtain such an optimization?

Thank you in advance,

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