<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 atonce reply</span> <br>my mopac stand alone binary works well i have tested using<span style="background-color: rgb(255, 255, 0);"> </span><span style="font-weight: bold; background-color: rgb(255, 255, 0);">./run_mopac7 tests/force</span><br>but mdrun <span style="font-weight: bold;">i</span><span style="background-color: rgb(255, 255, 255); font-weight: bold;">s </span><span style="background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-weight: bold;">not properly linked aganist libmopac.a </span><br> i am using the following command to configure <br><span style="font-weight: bold;">./configure --disable-float --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC LIBS=-lmopac
LDFLAGS=-L/usr/local/lib</span><br>if i use <span style="font-weight: bold;">--with-qmmm-mopac i end in make error (compilation error) </span><br> also how to check how to check the link of mdrun aganist libmopac.a is there is any command for this?<br>i am expecting <span style="font-weight: bold;">your precious reply thanks in advance</span><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>--- On <b>Mon, 6/12/10, 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: Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)<br>To: gmx-users@gromacs.org<br>Date: Monday, 6 December, 2010, 12:57 PM<br><br><div class="plainMail"> Please check if your stand-alone mopac binary works properly. Also check if the mdrun binary is linked against the
libmopac.a<br><br>Gerrit<br>> Message: 2<br>> Date: Mon, 6 Dec 2010 11:55:58 +0530 (IST)<br>> From: vidhya sankar<<a ymailto="mailto:scvsankar_agr@yahoo.com" href="/mc/compose?to=scvsankar_agr@yahoo.com">scvsankar_agr@yahoo.com</a>><br>> Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)<br>> To: <a ymailto="mailto:gmx-users@gromacs.org" href="/mc/compose?to=gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> Message-ID:<<a ymailto="mailto:157886.66733.qm@web95506.mail.in.yahoo.com" href="/mc/compose?to=157886.66733.qm@web95506.mail.in.yahoo.com">157886.66733.qm@web95506.mail.in.yahoo.com</a>><br>> Content-Type: text/plain; charset="iso-8859-1"<br>> <br>> Dear Gerrit sir,<br>> 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<br>> QM/MM calculation requested.<br>> there we go!<br>> Layer 0<br>> nr of QM atoms 2<br>> QMlevel: PM3/STO-3G<br>> Program mdrun_d, VERSION 4.5.3<br>> Source code file: qmmm.c, line: 697<br>> Fatal error:<br>> Semi-empirical QM only supported with Mopac.<br>> but i configured gromacs properly with mopac. how to solve the problem<br>> is ther is any link that i have not made available ? i am expecting your worthfull reply thanks isn advance<br>> <br>> <br><br>-- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="/mc/compose?to=gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search"
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