[gmx-users] reg QM/MM mdrun error

vidhya sankar scvsankar_agr at yahoo.com
Wed Sep 22 16:25:56 CEST 2010

THAHNKS for your reply
                                 when  i trying with   AM1/STO-3Gi got error as follows
Program mdrun_d, VERSION 4.0.7
Source code file: qmmm.c, line: 684
Fatal error:
Semi-empirical QM only supported with Mopac
is there is any installation problem in Mopac/gromacs?. i have succesfully installed  No compilation error during installation? THEN WHAT WILL BE THE SOURCE OF ERROR
I expecting your worthfull reply

--- On Wed, 22/9/10, Gerrit Groenhof <ggroenh at gwdg.de> wrote:

From: Gerrit Groenhof <ggroenh at gwdg.de>
Subject: [gmx-users] Re: gmx-users Digest, Vol 77, Issue 142
To: gmx-users at gromacs.org
Date: Wednesday, 22 September, 2010, 7:10 PM

Why do you try to do MP2. Mopac will only allow semi-empirical methods. Though that does not seem to be the source of the error.


further when i run Mdrun after energy minimisatins by following command
./mdrun_d -s spep_em.tpr -o spep_em.trr -c spep_b4pr.gro -g em.log
I got errror as follows i am using Mopac/gromacs intrface
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 14
QMlevel: MP2/STO-3G

number of CPUs for gaussian = 1
memory for gaussian = 50000000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0
Segmentation fault (core dumped)

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