<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div><br><div><blockquote type="cite"><div><br><font class="Apple-style-span" color="#000000">Hi Mark,<br></font></div></blockquote>I did a grompp without the temperature coupling and generated a .tpr file. From that I generated a .gro file using editconf. What it looks like now is it starts numbering from 1 -29, which is where the first monomer ends, again 1-29 for the second monomer and then its continuous numbering from then on! DMPC starts from 30 and its continuous till the end of the coordinate file! This still wouldnt let me generate an index file as the numbering still overlaps between the two protein chains. :(</div><div>Would it have a made a difference if, instead of including a TER after one chain of the complex, I just changed the chain id to distinguish them as separate entities in the original pdb file that i used to begin with? I would have thought it shouldnt make a difference and has nothing to do with this issue!</div><div><br></div><div>Cheers</div><div>Sweta<br><blockquote type="cite"><div><br>Message: 1<br>Date: Tue, 13 Sep 2011 16:12:49 +1000<br>From: Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>><br>Subject: Re: [gmx-users] Strangeness in gro file<br>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>Message-ID: <<a href="mailto:4E6EF461.7000900@anu.edu.au">4E6EF461.7000900@anu.edu.au</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>On 13/09/2011 3:27 PM, Sweta Iyer wrote:<br><blockquote type="cite">Hi all,<br></blockquote><blockquote type="cite">I am trying to use the g_membed tool to insert my protein into a DMPC membrane.<br></blockquote><blockquote type="cite">My protein is a dimer and hence I separated the two monomers by a TER card in the original pdb file before pdb2gmx step for gromacs to identify it as teo separate entities.. I then merged my protein file with that of the membrane and added water and ions to it. Then when I went ahead to make an index file I notice that the numbering of residues is not continuous in my gro file, ie, it starts from residue 1-29 of a monomer, then again 1-29 of the second monomer, 1-128 for the DMPC moleculaes and similarly for the SOL and ions as well. As a result, I cannot exactly specify residue number for my index file to specify the two protein groups as different as the residue numbers overlap. Even when i try to do it, i get an error message saying Atom 1 in multiple T-Coupling groups Is there a way to re number them so that there is continuity or is there another way around to making the index file? I have not seen this the previously when I have made an index file. I am using gmx ver<br></blockquote> sion 4.5.4 and the 53a6 forcefield. I am not attaching the gro file here as it is quite lengthy.<br><br>Only atom numbering within a [moleculetype] is relative to that atom. <br>Index files need atom numbers from the whole system. These are <br>constructed from the first [molecules] entry being 1 to n, then the <br>second [molecules] entry n+1 to n+n (if that entry is the same <br>[moleculetype], etc. The numbers assigned to atoms and residues in the <br>coordinate file supplied to grompp are ignored. Only the atom and <br>molecule ordering is significant (and must match the .top).<br><br>Do a grompp using an .mdp file that does not use any index groups (e.g. <br>disable T-coupling), and pass that resulting .tpr to editconf to get a <br>coordinate file back out. I expect the atom numbering will now be from 1 <br>to N where N is the number of atoms in the system. Use that coordinate <br>file to work out your index groups (with make_ndx or otherwise). Later, <br>you and grompp will be talking the same language. :)<br><br>Mark<br><br><br><br>------------------------------<br><br>Message: 2<br>Date: Tue, 13 Sep 2011 11:44:52 +0530<br>From: aiswarya pawar <<a href="mailto:aiswarya.pawar@gmail.com">aiswarya.pawar@gmail.com</a>><br>Subject: Re: [gmx-users] g_dist error<br>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>Message-ID:<br><span class="Apple-tab-span" style="white-space:pre"> </span><<a href="mailto:CAEa6cRC-iM1gnpyayNoyNspfviubyO8D5N_6JiuxSJwv=Zq=qg@mail.gmail.com">CAEa6cRC-iM1gnpyayNoyNspfviubyO8D5N_6JiuxSJwv=Zq=qg@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Mark,<br><br>the command line goes like this-<br><br>g_dist -f md.xtc -s md.tpr -dist 0.5 -e 500<br><br>the index file has group1- a_1322 ( this is just a single atom from a<br>protein. its in sidechain)<br> group2- a_OW ( this is water atoms)<br><br>now as per the utility it should give me and output as-<br><br>t:1 1322 a 54119 OW 0.389<br><br>but am getting something different<br><br>On Tue, Sep 13, 2011 at 11:24 AM, Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>>wrote:<br><br><blockquote type="cite"> On 13/09/2011 3:40 PM, aiswarya pawar wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Hi Mark,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">The -dist option says- print all the atoms in group 2 that are closer than<br></blockquote><blockquote type="cite">a certain distance to the center of mass of group 1.<br></blockquote><blockquote type="cite">That means it should give me the distance from OW to protein atom.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">If you choose correct groups that are correctly defined with respect to<br></blockquote><blockquote type="cite">your trajectory and use a large enough distance cutoff.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">And when am already specifying only one atom from protein ie say 1322. why<br></blockquote><blockquote type="cite">do i get this kind of output-<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">We can't tell. We don't know what your command line is, what's in your<br></blockquote><blockquote type="cite">simulation system, the contents of your index groups, or which groups you've<br></blockquote><blockquote type="cite">selected for which role. Clearly something is not working properly, and our<br></blockquote><blockquote type="cite">time constraints mean that we're going to assume you've done something<br></blockquote><blockquote type="cite">wrong, in the absence of evidence to the contrary.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Mark<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">t: 275 20230 SOL 62618 OW 0.341434 (nm)<br></blockquote><blockquote type="cite">t: 275 22019 SOL 67985 OW 0.171584 (nm)<br></blockquote><blockquote type="cite">t: 276 10768 SOL 34232 OW 0.303328 (nm)<br></blockquote><blockquote type="cite">t: 276 20230 SOL 62618 OW 0.325176 (nm)<br></blockquote><blockquote type="cite">t: 276 22019 SOL 67985 OW 0.187259 (nm)<br></blockquote><blockquote type="cite">t: 277 10768 SOL 34232 OW 0.306008 (nm)<br></blockquote><blockquote type="cite">t: 277 20230 SOL 62618 OW 0.326195 (nm)<br></blockquote><blockquote type="cite">t: 277 22019 SOL 67985 OW 0.181089 (nm)<br></blockquote><blockquote type="cite">t: 278 10768 SOL 34232 OW 0.274507 (nm)<br></blockquote><blockquote type="cite">t: 278 22019 SOL 67985 OW 0.292652 (nm)<br></blockquote><blockquote type="cite">t: 279 10618 SOL 33782 OW 0.319922 (nm)<br></blockquote><blockquote type="cite">t: 280 10618 SOL 33782 OW 0.330082 (nm)<br></blockquote><blockquote type="cite">t: 280 22019 SOL 67985 OW 0.330203 (nm)<br></blockquote><blockquote type="cite">t: 281 8273 SOL 26747 OW 0.278731 (nm)<br></blockquote><blockquote type="cite">t: 281 10618 SOL 33782 OW 0.325434 (nm)<br></blockquote><blockquote type="cite">t: 281 11535 SOL 36533 OW 0.200327 (nm)<br></blockquote><blockquote type="cite">t: 281 17036 SOL 53036 OW 0.343946 (nm)<br></blockquote><blockquote type="cite">t: 282 8273 SOL 26747 OW 0.256558 (nm)<br></blockquote><blockquote type="cite">t: 282 11535 SOL 36533 OW 0.327147 (nm)<br></blockquote><blockquote type="cite">t: 283 8273 SOL 26747 OW 0.165061 (nm)<br></blockquote><blockquote type="cite">t: 283 10618 SOL 33782 OW 0.306578 (nm)<br></blockquote><blockquote type="cite">t: 283 17191 SOL 53501 OW 0.333075 (nm)<br></blockquote><blockquote type="cite">t: 284 8273 SOL 26747 OW 0.19427 (nm)<br></blockquote><blockquote type="cite">t: 284 10618 SOL 33782 OW 0.321927 (nm)<br></blockquote><blockquote type="cite">t: 284 17191 SOL 53501 OW 0.30832 (nm)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Tue, Sep 13, 2011 at 10:40 AM, Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>>wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite"> On 13/09/2011 2:27 PM, <a href="mailto:aiswarya.pawar@gmail.com">aiswarya.pawar@gmail.com</a> wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Iam -dist option because I need the distance between two groups<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> That is not what g_dist -dist does. Please read g_dist -h.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> excluding -dist gives me X,Y,Z output which I don't want.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> And other output which you do, but you have to use -o to get it. Read<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">g_dist -h.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> And am not specifying an -o.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> You need to specify -o to achieve your purpose. However, as I said quite<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">a while ago, there is no value in measuring the distance between a protein<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">phase and a water phase if they are in contact...<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Mark<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Sent from my BlackBerry® on Reliance Mobile, India's No. 1 Network. Go for it!<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-----Original Message-----<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">From: "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>> <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Date: Mon, 12 Sep 2011 22:35:28<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">To: <<a href="mailto:aiswarya.pawar@gmail.com">aiswarya.pawar@gmail.com</a>> <<a href="mailto:aiswarya.pawar@gmail.com">aiswarya.pawar@gmail.com</a>>; Discussion list for GROMACS users<<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>> <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Reply-To: <a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Subject: Re: [gmx-users] g_dist error<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="mailto:aiswarya.pawar@gmail.com">aiswarya.pawar@gmail.com</a> wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Even if I specify an atom say 1277 atom number to find distance against the OW atoms. I get the same result of SOL-OW distance. Is it a bug cause even after specifying one atom from a protein why doesn't it give me the result for the SOL.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> As was suggested several messages ago, please do NOT combine -o and -dist. If<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">you want to measure a distance, use -o. If you want g_dist to print a list of<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">atoms that satisfy some given criteria, use -dist, but not together.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-Justin<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Thanks<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Sent from my BlackBerry® on Reliance Mobile, India's No. 1 Network. Go for it!<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-----Original Message-----<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">From: "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>> <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Sender: <a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Date: Mon, 12 Sep 2011 07:52:54<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">To: Discussion list for GROMACS users<<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>> <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Reply-To: <a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>> <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Subject: Re: [gmx-users] g_dist error<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">aiswarya pawar wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> hi Justin,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">As far i referred the OW,HW1 etc are water atoms so how can it be<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">distance between the SOL protein atoms, instead it is SOL water atoms.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> The printed distance indicates that there is a certain water molecule that is<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">just over 2 hydrogen bonding lengths away from your protein's backbone. Sounds<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">normal to me.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-Justin<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Thanks<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">On Mon, Sep 12, 2011 at 4:49 PM, Justin A. Lemkul <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a> <<a href="mailto:jalemkul@vt.edu">mailto:jalemkul@vt.edu</a>> <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>>> wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> aiswarya pawar wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Hi Users,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Am using g_dist to find the distance between water and protein.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> but my output has the values of SOL-water distance.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> t: 1 136 SOL 2336 OW 0.772373 (nm)<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> This is not a water-water distance, it is the output of the -dist<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> option telling you that water molecule 136 has its OW atom at<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.7723273 nm from whatever your reference group is.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> -Justin<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> --<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> ==============================__==========<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Justin A. Lemkul<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Ph.D. Candidate<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> ICTAS Doctoral Scholar<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> MILES-IGERT Trainee<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Department of Biochemistry<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Virginia Tech<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Blacksburg, VA<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> jalemkul[at]vt.edu <<a href="http://vt.edu">http://vt.edu</a>> <<a href="http://vt.edu">http://vt.edu</a>> | (540) 231-9080<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <a href="http://www.bevanlab.biochem.__vt.edu/Pages/Personal/justin">http://www.bevanlab.biochem.__vt.edu/Pages/Personal/justin</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a>> <<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> ==============================__==========<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> --<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <<a href="mailto:gmx-users@gromacs.org">mailto:gmx-users@gromacs.org</a>> <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <a href="http://lists.gromacs.org/__mailman/listinfo/gmx-users">http://lists.gromacs.org/__mailman/listinfo/gmx-users</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.gromacs.org/mailman/listinfo/gmx-users</a>> <<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.gromacs.org/mailman/listinfo/gmx-users</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Please search the archive at<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <a href="http://www.gromacs.org/__Support/Mailing_Lists/Search">http://www.gromacs.org/__Support/Mailing_Lists/Search</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> <<a href="http://www.gromacs.org/Support/Mailing_Lists/Search">http://www.gromacs.org/Support/Mailing_Lists/Search</a>> <<a href="http://www.gromacs.org/Support/Mailing_Lists/Search">http://www.gromacs.org/Support/Mailing_Lists/Search</a>> before posting!<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> Please don't post (un)subscribe requests to the list. 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