<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Gerrit sir,<br> <span style="font-weight: bold;"> Thank you for your previous reply</span> i tried as u said with -nt 1 option in mdrun but still i have got hte following error when i run mdrun_d<br>QM/MM calculation requested.<br>there we go!<br>Layer 0<br>nr of QM atoms 2<br><span style="font-weight: bold;">QMlevel: PM3/STO-3G</span><br style="font-weight: bold;"><span style="font-weight: bold;">Program mdrun_d, VERSION 4.5.3</span><br style="font-weight: bold;"><span style="font-weight: bold;">Source code file: qmmm.c, line: 697</span><br style="font-weight: bold;"><span style="font-weight: bold;">Fatal error:</span><br style="font-weight: bold;"><span style="font-weight: bold;">Semi-empirical QM only supported with Mopac.</span><br> but i configured
gromacs properly with mopac. how to solve the problem <br style="font-weight: bold;"><span style="font-weight: bold;"></span> is ther is any link that i have not made available ? <span style="font-weight: bold;">i am expecting your worthfull reply thanks isn advance</span><br style="font-weight: bold;"><br style="font-weight: bold;"><br><br><br><br>--- On <b>Sun, 5/12/10, Gerrit Groenhof <i><ggroenh@gwdg.de></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Gerrit Groenhof <ggroenh@gwdg.de><br>Subject: [gmx-users] Re: MOPAC gromacs mdreun error (vidhya sankar)<br>To: gmx-users@gromacs.org<br>Date: Sunday, 5 December, 2010, 3:22 PM<br><br><div class="plainMail">> <br>> 2. MOPAC gromacs mdreun error (vidhya sankar)<br><br>It seems that you are trying to run with multiple threads. Use mdrun -nt 1 to use only a single
thread.<br><br>Gerrit<br><br><br>> Dear gmx users<br>> <br>> i have successfuly installed Mopac gromacs/interface. but when i run <br>> the QM/MM in mdrun_d <br>> i have got hte following error <br>> QM/MM calculation requested.<br>> QM/MM calculation requested.<br>> there we go!<br>> there we go!<br>> Segmentation fault (core dumped)<br>> i am using 6 atoms for my Qm region i am using fedora core13 OS and pentium intel i5<br>> what could i do to remove this error<br>> ?<br>> i am expecting your reply soon thanks in advance<br>> <br>> <br>> <br>--<br>Gerrit Groenhof<br>MPI biophysical chemistry<br>Goettingen<br>Germany<br><a href="http://wwwuser.gwdg.de/%7Eggroenh/" target="_blank">http://wwwuser.gwdg.de/~ggroenh/</a><br><br>--<br>gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org"
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