[gmx-users] gmx-users qmmm question (andrian)
ggroenh at gwdg.de
Tue May 10 20:54:25 CEST 2016
All interactions between QM atoms are excluded automatically, except the [ bonds ], in case you want to keep these constrained. If do not want to constrain the bonds, you have to manually put the bond type to 5
3. qmmm question (andrian)
Date: Tue, 10 May 2016 16:12:45 +0700
From: andrian <andrian.chem at gmail.com>
To: "gromacs.org_gmx-users at maillist.sys.kth.se"
<gromacs.org_gmx-users at maillist.sys.kth.se>, gmx-users at gromacs.org
Subject: [gmx-users] qmmm question
Message-ID: <5731A60D.10400 at gmail.com>
Content-Type: text/plain; charset=utf-8; format=flowed
Dear gromacs users
in Dr Gerrits' qmmm tutorial, why section of [angles], [dihedrals]
proper, & [dihedrals] improper in topology file for QM parts not ignores
MM parameters ...?
it is only [bonds] section that ignores MM parameters..
anyone can explain ? Thank you
Department of Pharmaceutical Science
Sumatera Institute of Technology, Indonesia
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