[gmx-users] qm/mm LA not found

Groenhof, Gerrit ggroenh at gwdg.de
Sat Nov 5 15:40:13 CET 2016

Is the LA also defined for the force field you're using? Can you check whether there is a LA entry in the ff*nb.it of the force field? If not, add it there manually.


Message: 2
Date: Fri, 4 Nov 2016 16:10:03 +0100
From: Sylwia Kacprzak <sylwia.kacprzak at physchem.uni-freiburg.de>
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] qm/mm LA not found
Message-ID: <581CA4CB.2050002 at physchem.uni-freiburg.de>
Content-Type: text/plain; charset=utf-8; format=flowed

Dear all,

I have set qm/mm calculations with Gromacs 5.1.4 and Orca.
I treat first the full cofactor on a QM level. However when I cut the
bond to take only part of it for QM and
introduce link atom according to the manual with link atom (LA) I get
following error.

Program gmx grompp, VERSION 5.1.4
Source code file:
/home/widu/gromacs-5.1.4/src/gromacs/gmxpreprocess/toppush.c, line: 1345

Fatal error:
Atomtype LA not found

Any ideas?


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