<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear gerrit sir,<br> thank you for your reply Here I have got compilation error as follows<br><br>/root/gromacs-4.5.3/src/mdlib/.libs/libmd_d.a(qm_mopac.o): In function `call_mopac_SH':<br>qm_mopac.c:(.text+0x2a7): undefined reference to `domop_'<br>/<span style="font-weight: bold;">root/gromacs-4.5.3/src/mdlib/.libs/libmd_d.a(qm_mopac.o): In function `call_mopac':</span><br style="font-weight: bold;"><span style="font-weight: bold;">qm_mopac.c:(.text+0x70b): undefined reference to `domop_'</span><br style="font-weight: bold;"><span style="font-weight: bold;">/root/gromacs-4.5.3/src/mdlib/.libs/libmd_d.a(qm_mopac.o): In function `init_mopac':</span><br style="font-weight: bold;"><span style="font-weight:
bold;">qm_mopac.c:(.text+0x964): undefined reference to `domldt_'</span><br style="font-weight: bold;"><span style="font-weight: bold;">collect2: ld returned 1 exit status</span><br style="font-weight: bold;"><span style="font-weight: bold;">make[3]: *** [grompp] Error 1</span><br style="font-weight: bold;"><span style="font-weight: bold;">make[3]: Leaving directory `/root/gromacs-4.5.3/src/kernel'</span><br style="font-weight: bold;"><span style="font-weight: bold;">make[2]: *** [all-recursive] Error 1</span><br style="font-weight: bold;"><span style="font-weight: bold;">make[2]: Leaving directory `/root/gromacs-4.5.3/src'</span><br style="font-weight: bold;"><span style="font-weight: bold;">make[1]: *** [all] Error 2</span><br style="font-weight: bold;"><span style="font-weight: bold;">make[1]: Leaving directory `/root/gromacs-4.5.3/src'</span><br style="font-weight: bold;"><span style="font-weight: bold;">make: *** [all-recursive] Error 1</span><br>i
am using the following command <br>./configure --disable-float --with-qmmm-mopac CPPFLAGS=-DUSE_MOPAC LIBS=-lmopac LDFLAGS=-L/usr/local/lib<br><br><span style="font-weight: bold;">i am expecting your useful reply Thanks in Advance </span><br style="font-weight: bold;"><br><br><br><br><br><br><br><br><br><br><br>--- On <b>Tue, 7/12/10, 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: gmx-users Digest, Vol 80, Issue 41<br>To: gmx-users@gromacs.org<br>Date: Tuesday, 7 December, 2010, 1:24 AM<br><br><div class="plainMail">Without-qmmm-mopac will not lead to compilation of the mopac interface source code. <br><br>What is the compilation error?<br><br>Gerrit<br><br><br><br>> <br>> 1. MOPAC gromacs mdreun error (vidhya sankar) (vidhya
sankar)<br>> <br>> <br>> Message: 1<br>> Date: Mon, 6 Dec 2010 18:34:00 +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:665887.73042.qm@web95501.mail.in.yahoo.com" href="/mc/compose?to=665887.73042.qm@web95501.mail.in.yahoo.com">665887.73042.qm@web95501.mail.in.yahoo.com</a>><br>> Content-Type: text/plain; charset="iso-8859-1"<br>> <br>> Dear Gerrit sir,<br>> Thank you for your atonce reply <br>> my mopac stand alone binary works well i have tested using ./run_mopac7 tests/force<br>> but mdrun
is not properly linked aganist libmopac.a <br>> i am using the following command to configure <br>> ./configure --disable-float --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC LIBS=-lmopac LDFLAGS=-L/usr/local/lib<br>> if i use --with-qmmm-mopac i end in make error (compilation error) <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 your precious reply thanks in advance<br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> <br>> --- On Mon, 6/12/10, Gerrit Groenhof <<a ymailto="mailto:ggroenh@gwdg.de" href="/mc/compose?to=ggroenh@gwdg.de">ggroenh@gwdg.de</a>> wrote:<br>> <br>> From: Gerrit Groenhof <<a ymailto="mailto:ggroenh@gwdg.de" href="/mc/compose?to=ggroenh@gwdg.de">ggroenh@gwdg.de</a>><br>> Subject: 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>> Date: Monday, 6 December, 2010, 12:57 PM<br>> <br>> 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" 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>> <br>> <br>>
-------------- next part --------------<br>> An HTML attachment was scrubbed...<br>> URL: <a href="http://lists.gromacs.org/pipermail/gmx-users/attachments/20101206/a0dfd1a9/attachment-0001.html" target="_blank">http://lists.gromacs.org/pipermail/gmx-users/attachments/20101206/a0dfd1a9/attachment-0001.html</a><br>> <br>> ------------------------------<br>> <br>> Message: 2<br>> Date: Mon, 06 Dec 2010 18:40:36 +0100<br>> From: Sebastian Fritsch <<a ymailto="mailto:fritsch@mpip-mainz.mpg.de" href="/mc/compose?to=fritsch@mpip-mainz.mpg.de">fritsch@mpip-mainz.mpg.de</a>><br>> Subject: Re: [gmx-users] Constraining two virtual sites<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:4CFD2014.1080802@mpip-mainz.mpg.de"
href="/mc/compose?to=4CFD2014.1080802@mpip-mainz.mpg.de">4CFD2014.1080802@mpip-mainz.mpg.de</a>><br>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>> <br>> Hi again,<br>> <br>> <br>> unfortunately I would need the constraint for a large number of molecules, say ~1000 i.e. 2000 vsites representing a few atoms each.<br>> The constraint length should however be the same for each molecule. <br>> <br>> Assigning groups for each constraint group would not be possible due to the group limit I guess.<br>> The do_constraint function in pull.c does not look too complicated, do you think it would be reasonable to adapt it a bit and call it<br>> from some function like calc_bonds which comes after vsite construct and before vsite spread? The constraint forces in my case should be<br>> be completely determined by the vsites, or am I wrong? Is there an easier solution?<br>> <br>> <br>> Thank
you,<br>> Sebastian<br>> <br>>> Hi,<br>>> <br>>> Unfortunately constraints can not be applied to virtual sites and grompp apparently<br>>> does not not check for this. I will add a check.<br>>> Constraints between virtual sites can lead to very complex constraint equations<br>>> between the masses involved. Thus the general case if difficult to implement.<br>>> Your cases seems quite simple and could be done with the pull code,<br>>> if it would support more than one reference group, which I was thinking to implement.<br>>> <br>>> How many molecules do you have?<br>>> <br>>> Berk<br>>> <br>> <br>> <br>> <br>> ------------------------------<br>> <br>> Message: 3<br>> Date: Mon, 06 Dec 2010 13:56:04 -0500<br>> From: <a ymailto="mailto:nishap.patel@utoronto.ca" href="/mc/compose?to=nishap.patel@utoronto.ca">nishap.patel@utoronto.ca</a><br>>
Subject: [gmx-users] Energy-groups?<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:20101206135604.dgzv1f90bk08ogw4@webmail.utoronto.ca" href="/mc/compose?to=20101206135604.dgzv1f90bk08ogw4@webmail.utoronto.ca">20101206135604.dgzv1f90bk08ogw4@webmail.utoronto.ca</a>><br>> Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";<br>> format="flowed"<br>> <br>> Hello,<br>> <br>> I want to plot the interaction potential energy between my solute <br>> and solvent. In my .mdp file I did not mention anything under <br>> energygrps,so I am thinking it calculates the energies for the whole <br>> system. But is there a way I can extract say for example LJ-14 term <br>> between my solute and solvent using the same .edr
file? Or would I <br>> have to specify my energygrps and run the simulation again.<br>> <br>> Thanks.<br>> <br>> Nisha<br>> <br>> <br>> <br>> ------------------------------<br>> <br>> Message: 4<br>> Date: Mon, 06 Dec 2010 13:59:23 -0500<br>> From: "Justin A. Lemkul" <<a ymailto="mailto:jalemkul@vt.edu" href="/mc/compose?to=jalemkul@vt.edu">jalemkul@vt.edu</a>><br>> Subject: Re: [gmx-users] Energy-groups?<br>> To: Discussion list for GROMACS users <<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:4CFD328B.6040308@vt.edu" href="/mc/compose?to=4CFD328B.6040308@vt.edu">4CFD328B.6040308@vt.edu</a>><br>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>> <br>> <br>> <br>> <a ymailto="mailto:nishap.patel@utoronto.ca"
href="/mc/compose?to=nishap.patel@utoronto.ca">nishap.patel@utoronto.ca</a> wrote:<br>>> Hello,<br>>> <br>>> I want to plot the interaction potential energy between my solute and <br>>> solvent. In my .mdp file I did not mention anything under energygrps,so <br>>> I am thinking it calculates the energies for the whole system. But is <br>>> there a way I can extract say for example LJ-14 term between my solute <br>>> and solvent using the same .edr file? Or would I have to specify my <br>>> energygrps and run the simulation again.<br>>> <br>> <br>> 1-4 interactions are intramolecular, so there should be no solute-solvent 1-4 <br>> term. If you want nonbonded potentials decomposed, yes, you have to rerun your <br>> trajectory (mdrun -rerun, not from scratch) with a .tpr file specifying the <br>> desired groups.<br>> <br>> -Justin<br>> <br>>>
Thanks.<br>>> <br>>> Nisha<br>>> <br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> <br>> ========================================<br>> <br>> <br>> ------------------------------<br>> <br>> Message: 5<br>> Date: Mon, 06 Dec 2010 14:31:38 -0500<br>> From: <a ymailto="mailto:nishap.patel@utoronto.ca" href="/mc/compose?to=nishap.patel@utoronto.ca">nishap.patel@utoronto.ca</a><br>> Subject: Re: [gmx-users] Energy-groups?<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:20101206143138.irw4yddc6c4gkscs@webmail.utoronto.ca" href="/mc/compose?to=20101206143138.irw4yddc6c4gkscs@webmail.utoronto.ca">20101206143138.irw4yddc6c4gkscs@webmail.utoronto.ca</a>><br>> Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";<br>> format="flowed"<br>> <br>> Quoting "Justin A. Lemkul" <<a ymailto="mailto:jalemkul@vt.edu" href="/mc/compose?to=jalemkul@vt.edu">jalemkul@vt.edu</a>>:<br>> <br>> Thanks Justin! I do want the non-bonded potential between my solute <br>> and solvent. So in my .mdp file I put my solute and solvent as <br>> energygrps and ran mdrun using this command:<br>> mdrun -s md1.tpr(including energygrps) -rerun md.xtc (my trajectory)<br>> <br>> Is that correct? I don't understand how
it would be faster or any <br>> different from running the simulation from scratch, because in my .mdp <br>> file it still has time of 100ns. I just modified the energygrps.<br>> <br>> <br>>> <br>>> <br>>> <a ymailto="mailto:nishap.patel@utoronto.ca" href="/mc/compose?to=nishap.patel@utoronto.ca">nishap.patel@utoronto.ca</a> wrote:<br>>>> Hello,<br>>>> <br>>>> I want to plot the interaction potential energy between my solute <br>>>> and solvent. In my .mdp file I did not mention anything under <br>>>> energygrps,so I am thinking it calculates the energies for the <br>>>> whole system. But is there a way I can extract say for example <br>>>> LJ-14 term between my solute and solvent using the same .edr file? <br>>>> Or would I have to specify my energygrps and run
the simulation <br>>>> again.<br>>>> <br>>> <br>>> 1-4 interactions are intramolecular, so there should be no<br>>> solute-solvent 1-4 term. If you want nonbonded potentials decomposed,<br>>> yes, you have to rerun your trajectory (mdrun -rerun, not from scratch)<br>>> with a .tpr file specifying the desired groups.<br>>> <br>>> -Justin<br>>> <br>>>> Thanks.<br>>>> <br>>>> Nisha<br>>>> <br>>> <br>>> -- <br>>> ========================================<br>>> <br>>> Justin A. Lemkul<br>>> Ph.D. Candidate<br>>> ICTAS Doctoral Scholar<br>>> MILES-IGERT Trainee<br>>> Department of Biochemistry<br>>> Virginia Tech<br>>> Blacksburg, VA<br>>> jalemkul[at]vt.edu | (540) 231-9080<br>>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><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<br>>> <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<br>>> 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>> <br>> <br>> <br>> <br>> <br>> ------------------------------<br>> <br>> Message: 6<br>> Date: Mon, 06 Dec 2010 14:52:05 -0500<br>> From: "Justin A. Lemkul" <<a ymailto="mailto:jalemkul@vt.edu" href="/mc/compose?to=jalemkul@vt.edu">jalemkul@vt.edu</a>><br>> Subject: Re: [gmx-users] Energy-groups?<br>> To: Discussion list for GROMACS users <<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:4CFD3EE5.6020001@vt.edu" href="/mc/compose?to=4CFD3EE5.6020001@vt.edu">4CFD3EE5.6020001@vt.edu</a>><br>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>> <br>> <br>> <br>> <a ymailto="mailto:nishap.patel@utoronto.ca"
href="/mc/compose?to=nishap.patel@utoronto.ca">nishap.patel@utoronto.ca</a> wrote:<br>>> Quoting "Justin A. Lemkul" <<a ymailto="mailto:jalemkul@vt.edu" href="/mc/compose?to=jalemkul@vt.edu">jalemkul@vt.edu</a>>:<br>>> <br>>> Thanks Justin! I do want the non-bonded potential between my solute and <br>>> solvent. So in my .mdp file I put my solute and solvent as energygrps <br>>> and ran mdrun using this command:<br>>> mdrun -s md1.tpr(including energygrps) -rerun md.xtc (my trajectory)<br>>> <br>>> Is that correct? I don't understand how it would be faster or any <br>>> different from running the simulation from scratch, because in my .mdp <br>>> file it still has time of 100ns. I just modified the energygrps.<br>>> <br>> <br>> It should be significantly faster. In this case, mdrun is not doing the <br>> integration, it's simply using the known positions to
re-calculate energies.<br>> <br>> -Justin<br>> <br>>> <br>>>> <br>>>> <br>>>> <a ymailto="mailto:nishap.patel@utoronto.ca" href="/mc/compose?to=nishap.patel@utoronto.ca">nishap.patel@utoronto.ca</a> wrote:<br>>>>> Hello,<br>>>>> <br>>>>> I want to plot the interaction potential energy between my solute <br>>>>> and solvent. In my .mdp file I did not mention anything under <br>>>>> energygrps,so I am thinking it calculates the energies for the whole <br>>>>> system. But is there a way I can extract say for example LJ-14 term <br>>>>> between my solute and solvent using the same .edr file? Or would I <br>>>>> have to specify my energygrps and run the simulation again.<br>>>>> <br>>>> <br>>>> 1-4 interactions are intramolecular, so there should be
no<br>>>> solute-solvent 1-4 term. If you want nonbonded potentials decomposed,<br>>>> yes, you have to rerun your trajectory (mdrun -rerun, not from scratch)<br>>>> with a .tpr file specifying the desired groups.<br>>>> <br>>>> -Justin<br>>>> <br>>>>> Thanks.<br>>>>> <br>>>>> Nisha<br>>>>> <br>>>> <br>>>> -- <br>>>> ========================================<br>>>> <br>>>> Justin A. Lemkul<br>>>> Ph.D. Candidate<br>>>> ICTAS Doctoral Scholar<br>>>> MILES-IGERT Trainee<br>>>> Department of Biochemistry<br>>>> Virginia Tech<br>>>> Blacksburg, VA<br>>>> jalemkul[at]vt.edu | (540) 231-9080<br>>>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><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<br>>>> <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<br>>>> 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>>> <br>>> <br>>> <br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> <br>> ========================================<br>> <br>> <br>> ------------------------------<br>> <br>> -- <br>> gmx-users mailing list<br>> <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>> <br>> End of gmx-users Digest, Vol 80, Issue 41<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" 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<br>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>