essage: 2
> Date: Fri, 2 Mar 2018 13:01:09 +0300
> From: nikol...@spbau.ru
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] QM/MM optimization in gromacs/gaussian
> (nikol...@spbau.ru)
> Message-ID: <40fa81b002d9ded18e6f471f19a1ada7.squir...@mail.spbau
: 2
> Date: Fri, 2 Mar 2018 13:01:09 +0300
> From: nikol...@spbau.ru
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] QM/MM optimization in gromacs/gaussian
> (nikol...@spbau.ru)
> Message-ID: <40fa81b002d9ded18e6f471f19a1ada7.squir...@mail.spbau.ru>
> Co
...@spbau.ru
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] QM/MM optimization in gromacs/gaussian
(nikol...@spbau.ru)
Message-ID: <40fa81b002d9ded18e6f471f19a1ada7.squir...@mail.spbau.ru>
Content-Type: text/plain;charset=UTF-8
And which one (and with what parameters) is better for
ge: 3
> Date: Thu, 1 Mar 2018 12:44:53 +0300
> From: nikol...@spbau.ru
> To: gmx-us...@gromacs.org
> Subject: [gmx-users] QM/MM optimization in gromacs/gaussian
> Message-ID: <ff117f222d3d76fdce88a36282ae90b6.squir...@mail.spbau.ru>
> Content-Type: text/plain;charset=UTF-
Hi,
It is possible, but only using gromacs' internal optizers: SD(steep), CG, or
BFGS.
And you can only optimise minima, not transition states.
Best,
Gerrit
Message: 3
Date: Thu, 1 Mar 2018 12:44:53 +0300
From: nikol...@spbau.ru
To: gmx-us...@gromacs.org
Subject: [gmx-users] QM/MM
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
