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
And which one (and with what parameters) is better for the QM/MM
optimization?
Steep almost didn't change anything and I couldn't relax the system as I
wanted.
CG seemed to work fine, but in the end it teared an H-atom from my QM
subsystem.
BFGS could not work with the constraints which are
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
