[gmx-users] qmmm

Timofey Tyugashev tyugashev at niboch.nsc.ru
Tue Nov 1 12:53:59 CET 2016

IIRC, there are some serious bugs with all QMMM interfaces except 
Gaussian. For Gaussian it's just out of date.
01.11.2016 18:00, gromacs.org_gmx-users-request at maillist.sys.kth.se пишет:
> Message: 3
> Date: Tue, 1 Nov 2016 10:57:07 +0000
> From: "Adamu, Aliyu"<aliyu.adamu.12 at aberdeen.ac.uk>
> To:"gmx-users at gromacs.org"  <gmx-users at gromacs.org>
> Subject: [gmx-users] qmmm
> Message-ID:
> 	<AM4PR0101MB1956941D56C940378935BBB3EFA10 at AM4PR0101MB1956.eurprd01.prod.exchangelabs.com>
> Content-Type: text/plain; charset="us-ascii"
> Hello Justin
> could you please help me out on how to get over this problem? I want to run QM/MM calculation in GROMACS 4.6.7 and ORCA version 3.03. before i run the mdrun command i set the environment variables: BASENAME and ORCA_PATH by typing the following command in the shell:
> BASENAME=topol
> ORCA_PATH=/home/birg/orca
> But when i type the command for the mdrun as:
> mdrun -v -c qmmm1out.gro
> it gives me error massage that reads as:

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