You could probably dispense with the dihedral terms (as long as you aren't interested in the mechanical properties of the CNT), but I would at least include a bond and angle term for the nanotube atoms.
On 7/27/07, Yang Ye <[EMAIL PROTECTED]> wrote: > On one hand, use -pp for grompp for whatever warnings, so you may what's > on the line which causes problems. > On the other hand, find force field parameters for carbon nanotubes. For > a simple rigid nanotube, I reckon that you may only need bond potential > for every bond. > > On 7/27/2007 10:42 PM, Christopher Stiles wrote: > > They are in the ffgmx.itp file and maybe I missed it but I didn't read about > > people having to change it for CNT's, but maybe so I will look further into > > this and try some things... I will let you guys know where I get. Also if > > any one knows already knows please feel free to give me a hint or ref. > > > > Thanks so much, > > > > ~Christopher Stiles > > College of Nanoscale Science and Engineering (CNSE) > > State University of New York, Albany, New York 12203, USA > > > > > >> -----Original Message----- > >> From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] > >> On Behalf Of Robert Johnson > >> Sent: Friday, July 27, 2007 10:28 AM > >> To: Discussion list for GROMACS users > >> Subject: Re: [gmx-users] Re: Carbon Nanotube Simulation Issues > >> > >> Did you define angle and dihedral parameters in the [ angletypes ] and > >> [ dihedraltypes ] sections of your .itp file? > >> Bob > >> > >> On 7/27/07, Christopher Stiles <[EMAIL PROTECTED]> wrote: > >> > >>> The warnings are: > >>> ... > >>> WARNING 701 [file "SWNT_6_6_144.top", line 1278]: > >>> No default Angle types, using zeroes > >>> WARNING 702 [file "SWNT_6_6_144.top", line 1278]: > >>> No default Angle types for perturbed atoms, using normal values > >>> ... > >>> WARNING 793 [file "SWNT_6_6_144.top", line 1327]: > >>> No default Proper Dih. types, using zeroes > >>> WARNING 794 [file "SWNT_6_6_144.top", line 1327]: > >>> No default Proper Dih. types for perturbed atoms, using normal values > >>> ... > >>> Those are the 2 errors, here is a link to the full output: > >>> http://cs86.com/CNSE/files/Grompp_Output.txt > >>> > >>> Thank you again, > >>> > >>> ~Christopher Stiles > >>> College of Nanoscale Science and Engineering (CNSE) > >>> State University of New York, Albany, New York 12203, USA > >>> > >>> > >>> > >>>> -----Original Message----- > >>>> From: [EMAIL PROTECTED] [mailto:gmx-users- > >>>> > >> [EMAIL PROTECTED] > >> > >>>> On Behalf Of Yang Ye > >>>> Sent: Friday, July 27, 2007 4:45 AM > >>>> To: Discussion list for GROMACS users > >>>> Subject: Re: [gmx-users] Re: Carbon Nanotube Simulation Issues > >>>> > >>>> On 7/27/2007 4:53 AM, Christopher Stiles wrote: > >>>> > >>>>> Ok here is the update: > >>>>> I have made the following changes: > >>>>> I almost doubled my box size and limited the saturation to 256 water > >>>>> molecules. > >>>>> I removed the include from my *.mdp file > >>>>> Changed the includes in my topology file to: > >>>>> #include "ffgmx.itp" > >>>>> #include "spc.itp" > >>>>> And added the following line of code to the [ bondtype ] section of > >>>>> > >> the > >> > >>>>> ffgmxbon.itp file: > >>>>> C C 1 0.14210 478900. > >>>>> > >>>>> I use the files in this zip file to run grompp: > >>>>> > >>>>> http://cs86.com/CNSE/SWNT.zip > >>>>> > >>>>> running grompp I use the following command: > >>>>> grompp -f mdout_test.mdp -c SWNT_6_6_144_b4em.gro -p SWNT_6_6_144.top > >>>>> -maxwarn 10000 -pp > >>>>> > >>>>> > >>>> What's the warnings? > >>>> > >>>>> It works but there is 1176 warnings, which I am assuming this is a > >>>>> > >>>> problem? > >>>> > >>>>> Then I run mdrun using the following command: > >>>>> Mdrun -s topol.tpr > >>>>> It works just fine > >>>>> Then I can view it with ngmx using the following command: > >>>>> ngmx -f traj.xtc -s topol.tpr. > >>>>> This works just fine as well. > >>>>> > >>>>> My question is are the warnings ok/normal or is there some fix that > >>>>> > >> needs > >> > >>>> to > >>>> > >>>>> be made? > >>>>> > >>>>> Thank you again Yang, Bob, and every one else you have all been a > >>>>> > >> great > >> > >>>>> help! > >>>>> > >>>>> ~Christopher Stiles > >>>>> College of Nanoscale Science and Engineering (CNSE) > >>>>> State University of New York, Albany, New York 12203, USA > >>>>> > >>>>> ________________________________________________ > >>>>> > >>>>> > >>>>> > >>>>>> You shall include ffgmx.itp only and make change to ffgmxbon.itp. > >>>>>> > >>>>>> On 7/27/2007 12:18 AM, Christopher Stiles wrote: > >>>>>> > >>>>>> > >>>>>>> Yang & Bob, > >>>>>>> > >>>>>>> When I change the include to be ffgmxbon.itp instead of ffgmx.itp I > >>>>>>> > >> get > >> > >>>>>> the > >>>>>> > >>>>>> > >>>>>>> following error: > >>>>>>> **************************** > >>>>>>> Fatal error: > >>>>>>> Invalid order for directive bondtypes, file ""ffgmxbon.itp"", line 1 > >>>>>>> **************************** > >>>>>>> I believe it is because when just including ffgmxbon.itp it never > >>>>>>> > >> calls > >> > >>>>>> up > >>>>>> > >>>>>> > >>>>>>> ffgmxnb.itp so there for atomtypes are not defined first ect... > >>>>>>> Although my understanding of this whole process is very limited... > >>>>>>> > >>>>>>> Thank you all very much for your patience and guidance helping me > >>>>>>> > >>>> along! > >>>> > >>>>>>> ~Christopher Stiles > >>>>>>> College of Nanoscale Science and Engineering (CNSE) > >>>>>>> State University of New York, Albany, New York 12203, USA > >>>>>>> > >>>>>>> ________________________________________________ > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>>>> -----Original Message----- > >>>>>>>> From: [EMAIL PROTECTED] [mailto:gmx-users- > >>>>>>>> > >>>>>>>> > >>>>>> [EMAIL PROTECTED] > >>>>>> > >>>>>> > >>>>>>>> On Behalf Of Yang Ye > >>>>>>>> Sent: Thursday, July 26, 2007 11:34 AM > >>>>>>>> To: Discussion list for GROMACS users > >>>>>>>> Subject: Re: [gmx-users] Re: Carbon Nanotube Simulation Issues > >>>>>>>> > >>>>>>>> Hi, > >>>>>>>> > >>>>>>>> It's my typo again. Sorry. It shall be ffgmxbon.itp. > >>>>>>>> > >>>>>>>> On 7/26/2007 10:57 PM, Christopher Stiles wrote: > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> Yang, > >>>>>>>>> Thank you again for being so detailed. I do have 2 questions > >>>>>>>>> > >>>> though, > >>>> > >>>>>>>>> when you say: > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>>> So you shall change ffG43b1.itp to ffgmx.itp. And add the line > >>>>>>>>>> C C 1 0.14210 478900. > >>>>>>>>>> > >>>>>>>>>> To the end of section [ bondtypes ], not the end of the whole > >>>>>>>>>> > >> file. > >> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>> You mean in the topology file I assume for the changing from > >>>>>>>>> > >>>>>>>>> > >>>>>> ffG43b1.itp > >>>>>> > >>>>>> > >>>>>>>> to > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> ffgmx.itp. But the adding of the line is what I am having trouble > >>>>>>>>> > >>>> with, > >>>> > >>>>>>>>> should it go in the topology file or ffgmx.itp? because neither > >>>>>>>>> > >> have > >> > >>>> a > >>>> > >>>>>>>>> [ bondtypes ] section and when I add one it just gives me errors. > >>>>>>>>> > >>>> From > >>>> > >>>>>>>>> > >>>>>>>> what > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> I understand from the manual it is only the *.itp files that can > >>>>>>>>> > >> have > >> > >>>>>>>>> > >>>>>>>> those > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> sections, so I think maybe it should go in the ffgmx.itp file I am > >>>>>>>>> > >>>> just > >>>> > >>>>>>>>> > >>>>>>>> not > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> making the addition to the file properly. > >>>>>>>>> Also here is a copy of the ffgmx.itp file: > >>>>>>>>> ######################## > >>>>>>>>> #define _FF_GROMACS > >>>>>>>>> #define _FF_GROMACS1 > >>>>>>>>> > >>>>>>>>> [ defaults ] > >>>>>>>>> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ > >>>>>>>>> 1 1 no 1.0 1.0 > >>>>>>>>> > >>>>>>>>> #include "ffgmxnb.itp" > >>>>>>>>> #include "ffgmxbon.itp" > >>>>>>>>> ######################## > >>>>>>>>> And here is a copy of my ffG43b1.itp file: > >>>>>>>>> ######################## > >>>>>>>>> #define _FF_GROMOS96 > >>>>>>>>> #define _FF_GROMOS43B1 > >>>>>>>>> > >>>>>>>>> [ defaults ] > >>>>>>>>> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ > >>>>>>>>> 1 1 no 1.0 1.0 > >>>>>>>>> > >>>>>>>>> #include "ffG43b1nb.itp" > >>>>>>>>> #include "ffG43b1bon.itp" > >>>>>>>>> ######################## > >>>>>>>>> > >>>>>>>>> Last of all this question is to any one, how do I reply to a > >>>>>>>>> > >> specific > >> > >>>>>>>>> thread? I have searched around and I have had no luck. > >>>>>>>>> > >>>>>>>>> Thank you so much for all of your help! > >>>>>>>>> > >>>>>>>>> ~Christopher Stiles > >>>>>>>>> College of Nanoscale Science and Engineering (CNSE) > >>>>>>>>> State University of New York, Albany, New York 12203, USA > >>>>>>>>> > >>>>>>>>> _______________________________________________________ > >>>>>>>>> > >>>>>>>>> Hi, > >>>>>>>>> > >>>>>>>>> I missed one dash in the front. So it should be > >>>>>>>>> > >>>>>>>>> include = -IffG43b1.n2t > >>>>>>>>> > >>>>>>>>> The problem you had was because of improper usage of include, for > >>>>>>>>> > >>>> every > >>>> > >>>>>>>>> > >>>>>>>> item > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> to be put in include=, you shall prefix -I in the front. Since you > >>>>>>>>> > >>>> have > >>>> > >>>>>>>>> > >>>>>>>> not > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> put it, cpp couldn't finish parsing the topology file, so your > >>>>>>>>> > >>>> topology > >>>> > >>>>>>>>> contains nothing. > >>>>>>>>> > >>>>>>>>> ffG43b1.n2t is not necessary for grompp. > >>>>>>>>> > >>>>>>>>> You shall include spc.itp in your topology file to include the > >>>>>>>>> > >>>> topology > >>>> > >>>>>>>>> > >>>>>>>> for > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> water. So your file header shall be like > >>>>>>>>> > >>>>>>>>> #include "ffG43b1.itp" > >>>>>>>>> #include "spc.itp" > >>>>>>>>> > >>>>>>>>> Last and most important, the line you added to ffgmxbon.itp is > >>>>>>>>> > >>>> useless > >>>> > >>>>>>>>> because you are using GROMOS96 force field. > >>>>>>>>> > >>>>>>>>> So you shall change ffG43b1.itp to ffgmx.itp. And add the line > >>>>>>>>> C C 1 0.14210 478900. > >>>>>>>>> > >>>>>>>>> To the end of section [ bondtypes ], not the end of the whole > >>>>>>>>> > >> file. > >> > >>>>>>>>> So the command line without -maxwarn can work properly. Note that > >>>>>>>>> > >> you > >> > >>>>>>>>> > >>>>>>>> shall > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> not use -maxwarn in most cases. > >>>>>>>>> grompp -f mdout_test.mdp -c SWNT_6_6_144_b4em.gro -p > >>>>>>>>> SWNT_6_6_144_post_genbox.top -pp > >>>>>>>>> > >>>>>>>>> The suffix _s is just what I have specified for my build. You > >>>>>>>>> > >> don't > >> > >>>>>> need > >>>>>> > >>>>>> > >>>>>>>> the > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> same setting. > >>>>>>>>> > >>>>>>>>> Regards, > >>>>>>>>> Yang Ye > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> On 7/25/2007 10:29 PM, Christopher Stiles wrote: > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>>> Yang, > >>>>>>>>>> Thank you very much for you help. I am sorry I did not think to > >>>>>>>>>> > >>>>>>>>>> > >>>>>> package > >>>>>> > >>>>>> > >>>>>>>> my > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>> files and commands up I will do so by the end of the day. As to > >>>>>>>>>> > >> the > >> > >>>>>>>>>> ffG43b1.n2t it was to get x2top to work, it defines single and > >>>>>>>>>> > >>>> double > >>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>> bonded > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>>> carbon so that I do not have to cap my tube with hydrogen. > >>>>>>>>>> > >> Although > >> > >>>> I > >>>> > >>>>>> am > >>>>>> > >>>>>> > >>>>>>>>> not > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>>> sure how you got the include to work with: > >>>>>>>>>> include = IffG43b1.n2t > >>>>>>>>>> Do you have a file named IffG43b1.n2t in your lib or your working > >>>>>>>>>> > >>>> dir? > >>>> > >>>>>>>>>> The file comes from the ffgmx.n2t file in the Gromacs lib but the > >>>>>>>>>> > >>>> name > >>>> > >>>>>>>>>> > >>>>>>>> is > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>> changes to ffG43b1.n2t and the following 2 lines are added: > >>>>>>>>>> C C 1 C ; CNT Carbon > >>>>>>>>>> > >> with > >> > >>>>>> one > >>>>>> > >>>>>> > >>>>>>>>> bond > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>>> C C 2 C C ; CNT double > >>>>>>>>>> > >> bonded > >> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>> Carbon > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>>> Next must I use grompp_s? (I believe this is grompp with single > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>> accuracy, > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>> correct?) Because if so I will have to compile it. > >>>>>>>>>> Last question, by it gives a pass do you mean you get a little > >>>>>>>>>> > >> over > >> > >>>>>> 1500 > >>>>>> > >>>>>> > >>>>>>>>>> warnings and then get the following: > >>>>>>>>>> Fatal error: > >>>>>>>>>> No such moleculetype SOL > >>>>>>>>>> > >>>>>>>>>> Thank you so much for your help I really appreciate it, > >>>>>>>>>> > >>>>>>>>>> ~Christopher Stiles > >>>>>>>>>> College of Nanoscale Science and Engineering (CNSE) > >>>>>>>>>> State University of New York, Albany, New York 12203, USA > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>>> Hi, > >>>>>>>>>>> > >>>>>>>>>>> Sorry that most of us on the list were too busy to read one full > >>>>>>>>>>> > >>>> page > >>>> > >>>>>>>>>>> > >>>>>>>> of > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>>> details and download individual files. We might just prefer to > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>> download > >>>>>> > >>>>>> > >>>>>>>>>>> one package, and run a script file for us quickly dive into the > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>>>> problem. > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>>> Is include in mdout_test.mdp a standard option? Where did you > >>>>>>>>>>> > >> get > >> > >>>> it? > >>>> > >>>>>> I > >>>>>> > >>>>>> > >>>>>>>>>>> changed it to > >>>>>>>>>>> > >>>>>>>>>>> include = IffG43b1.n2t > >>>>>>>>>>> > >>>>>>>>>>> It works. Otherwise, cpp terminates before it generates a full > >>>>>>>>>>> > >> top. > >> > >>>>>>>>>>> grompp -pp is always a good friend for grompp error (and > >>>>>>>>>>> > >> thorough > >> > >>>>>>>>>>> reading of chapter 5 of manual). > >>>>>>>>>>> > >>>>>>>>>>> Next issue comes the format of ffG43b1.n2t. I don't think it > >>>>>>>>>>> > >>>> conforms > >>>> > >>>>>>>>>>> > >>>>>>>> to > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>>> any GROMACS topology format. Again where does it comes from? > >>>>>>>>>>> > >>>>>>>>>>> My grompp command line: > >>>>>>>>>>> grompp_s -f mdout_test.mdp -c SWNT_6_6_144_b4em.gro -p > >>>>>>>>>>> SWNT_6_6_144_post_genbox.top -maxwarn 10000000 -pp > >>>>>>>>>>> > >>>>>>>>>>> It gives a pass, at least. > >>>>>>>>>>> > >>>>>>>>>>> Hope you can work further on. > >>>>>>>>>>> > >>>>>>>>>>> Regards, > >>>>>>>>>>> Yang Ye > >>>>>>>>>>> > >>>>>>>>>>> On 7/25/2007 2:41 AM, Christopher Stiles wrote: > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>>>>>>> > >>>>>>>>>>>> I am trying to simulate a single wall carbon nanotube in a box > >>>>>>>>>>>> solvated in water, at 300k for about 200ps. Also once I > >>>>>>>>>>>> > >> accomplish > >> > >>>>>>>>>>>> this I wish to fix either one end of the tube or fix the center > >>>>>>>>>>>> > >> of > >> > >>>>>>>>>>>> mass position, although this part is unimportant if I can not > >>>>>>>>>>>> > >> get > >> > >>>>>> the > >>>>>> > >>>>>> > >>>>>>>>>>>> thing to run at all yet. > >>>>>>>>>>>> > >>>>>>>>>>>> I have created a page with a full detailed account of what I > >>>>>>>>>>>> > >> have > >> > >>>>>> done > >>>>>> > >>>>>> > >>>>>>>>>>>> and tried so far. http://cs86.com/CNSE/SWNT.htm > >>>>>>>>>>>> > >>>>>>>>>>>> Please note all files where created with Vim in the unix > >>>>>>>>>>>> > >>>> environment > >>>> > >>>>>>>>>>>> so I think I have eliminated the formatting issues. > >>>>>>>>>>>> > >>>>>>>>>>>> Also that I have tried the simulation with many different sized > >>>>>>>>>>>> > >>>>>>>>>>>> > >>>>>> tubes > >>>>>> > >>>>>> > >>>>>>>>>>>> from TubeGen > >>>>>>>>>>>> > >>>> (http://turin.nss.udel.edu/research/tubegenonline.html > >>>> > >>>>>> ), > >>>>>> > >>>>>> > >>>>>>>>>>>> both with and without hydrogen capped ends (this is something I > >>>>>>>>>>>> > >>>> have > >>>> > >>>>>>>>>>>> read in the archives as a possible solution, it makes no > >>>>>>>>>>>> > >>>> difference > >>>> > >>>>>> in > >>>>>> > >>>>>> > >>>>>>>>>>>> the end). > >>>>>>>>>>>> > >>>>>>>>>>>> I have come to the conclusion through the help of many of you > >>>>>>>>>>>> > >> that > >> > >>>>>> the > >>>>>> > >>>>>> > >>>>>>>>>>>> *.pdb file from TubeGen and mainly the residue UNK among > >>>>>>>>>>>> > >> other > >> > >>>>>>>>>>>> things. If any one has had luck with using a TubeGen file to > >>>>>>>>>>>> > >>>> create > >>>> > >>>>>> a > >>>>>> > >>>>>> > >>>>>>>>>>>> simulation please let me know as to how. Other wise I am > >>>>>>>>>>>> > >> looking > >> > >>>> at > >>>> > >>>>>> a > >>>>>> > >>>>>> > >>>>>>>>>>>> few new options basically all of them involve writing my own > >>>>>>>>>>>> > >>>> files. > >>>> > >>>>>>>>>>>> I guess I am looking for advice where to go from here. > >>>>>>>>>>>> > >>>>>>>>>>>> ~Christopher Stiles > >>>>>>>>>>>> College of Nanoscale Science and Engineering (CNSE) > >>>>>>>>>>>> State University of New York, Albany, New York 12203, USA > >>>>>>>>>>>> > >>>>>>>>>>>> > >>>>>>>>>>>> > >>>>>>>>>>>> > >>>>>>>>>>>> > >>>>>>>>>> _______________________________________________ > >>>>>>>>>> gmx-users mailing list gmx-users@gromacs.org > >>>>>>>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>>>>>>> Please search the archive at http://www.gromacs.org/search before > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>> posting! > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>>> Please don't post (un)subscribe requests to the list. Use the > >>>>>>>>>> www interface or send it to [EMAIL PROTECTED] > >>>>>>>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>>> > >>>>>>>>> ------------------------------ > >>>>>>>>> > >>>>>>>>> _______________________________________________ > >>>>>>>>> gmx-users mailing list > >>>>>>>>> gmx-users@gromacs.org > >>>>>>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>>>>>> Please search the archive at http://www.gromacs.org/search before > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>> posting! > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> _______________________________________________ > >>>>>>>>> gmx-users mailing list gmx-users@gromacs.org > >>>>>>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>>>>>> Please search the archive at http://www.gromacs.org/search before > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>> posting! > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>>>> Please don't post (un)subscribe requests to the list. Use the > >>>>>>>>> www interface or send it to [EMAIL PROTECTED] > >>>>>>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>> _______________________________________________ > >>>>>>>> gmx-users mailing list gmx-users@gromacs.org > >>>>>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>>>>> Please search the archive at http://www.gromacs.org/search before > >>>>>>>> > >>>>>>>> > >>>>>> posting! > >>>>>> > >>>>>> > >>>>>>>> Please don't post (un)subscribe requests to the list. Use the > >>>>>>>> www interface or send it to [EMAIL PROTECTED] > >>>>>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>>>>>> > >>>>>>>> > >>>>>>>> > >>>>>>> _______________________________________________ > >>>>>>> gmx-users mailing list gmx-users@gromacs.org > >>>>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>>>> Please search the archive at http://www.gromacs.org/search before > >>>>>>> > >>>>>>> > >>>>>> posting! > >>>>>> > >>>>>> > >>>>>>> Please don't post (un)subscribe requests to the list. Use the > >>>>>>> www interface or send it to [EMAIL PROTECTED] > >>>>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>>> > >>>>>> _______________________________________________ > >>>>>> gmx-users mailing list gmx-users@gromacs.org > >>>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>>> Please search the archive at http://www.gromacs.org/search before > >>>>>> > >>>> posting! > >>>> > >>>>>> Please don't post (un)subscribe requests to the list. Use the > >>>>>> www interface or send it to [EMAIL PROTECTED] > >>>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>>>> > >>>>>> > >>>>> _______________________________________________ > >>>>> gmx-users mailing list gmx-users@gromacs.org > >>>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>>> Please search the archive at http://www.gromacs.org/search before > >>>>> > >>>> posting! > >>>> > >>>>> Please don't post (un)subscribe requests to the list. Use the > >>>>> www interface or send it to [EMAIL PROTECTED] > >>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>>> > >>>>> > >>>>> > >>>> _______________________________________________ > >>>> gmx-users mailing list gmx-users@gromacs.org > >>>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>>> Please search the archive at http://www.gromacs.org/search before > >>>> > >> posting! > >> > >>>> Please don't post (un)subscribe requests to the list. Use the > >>>> www interface or send it to [EMAIL PROTECTED] > >>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>>> > >>> _______________________________________________ > >>> gmx-users mailing list gmx-users@gromacs.org > >>> http://www.gromacs.org/mailman/listinfo/gmx-users > >>> Please search the archive at http://www.gromacs.org/search before > >>> > >> posting! > >> > >>> Please don't post (un)subscribe requests to the list. Use the > >>> www interface or send it to [EMAIL PROTECTED] > >>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >>> > >>> > >> _______________________________________________ > >> gmx-users mailing list gmx-users@gromacs.org > >> http://www.gromacs.org/mailman/listinfo/gmx-users > >> Please search the archive at http://www.gromacs.org/search before posting! > >> Please don't post (un)subscribe requests to the list. Use the > >> www interface or send it to [EMAIL PROTECTED] > >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >> > > > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
