<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">THAHNKS for your reply<br> when i trying with AM1/STO-3Gi got error as follows<br>Program mdrun_d, VERSION 4.0.7<br><span style="font-weight: bold;">Source code file: qmmm.c, line: 684</span><br>Fatal error:<br><span style="font-weight: bold;">Semi-empirical QM only supported with Mopac</span><br>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<br><span style="font-weight: bold;">I expecting your worthfull reply</span><br><br><br><br><br><br><br><br><br><br>--- On <b>Wed, 22/9/10, 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: gmx-users Digest, Vol 77, Issue 142<br>To: gmx-users@gromacs.org<br>Date: Wednesday, 22 September, 2010, 7:10 PM<br><br><div class="plainMail"><br><br>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.<br><br>Gerrit<br><br>further when i run Mdrun after energy minimisatins by following command<br>./mdrun_d -s spep_em.tpr -o spep_em.trr -c spep_b4pr.gro -g em.log<br>I got errror as follows i am using Mopac/gromacs intrface<br>QM/MM calculation requested.<br>there we go!<br>Layer 0<br>nr of QM atoms 14<br>QMlevel: MP2/STO-3G<br><br>number of CPUs for gaussian = 1<br>memory for gaussian = 50000000<br>accuracy in l510 = 8<br>NOT using cp-mcscf in l1003<br>Level of SA at start = 0<br>Segmentation
fault (core dumped)<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" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the www interface or send it to <a ymailto="mailto:gmx-users-request@gromacs.org" href="/mc/compose?to=gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br></div></blockquote></td></tr></table><br>