Please check if your stand-alone mopac binary works properly. Also
check if the mdrun binary is linked against the libmopac.a
Gerrit
Message: 2
Date: Mon, 6 Dec 2010 11:55:58 +0530 (IST)
From: vidhya sankar<scvsankar_...@yahoo.com>
Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)
To: gmx-users@gromacs.org
Message-ID:<157886.66733...@web95506.mail.in.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear Gerrit sir,
Thank you for your previous reply i tried as u said with -nt 1
option in mdrun but still i have got hte following error when i run mdrun_d
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 2
QMlevel: PM3/STO-3G
Program mdrun_d, VERSION 4.5.3
Source code file: qmmm.c, line: 697
Fatal error:
Semi-empirical QM only supported with Mopac.
but i configured gromacs properly with mopac. how to solve the problem
is ther is any link that i have not made available ? i am expecting your
worthfull reply thanks isn advance
--
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