Re: [gmx-users] local pressure calcuation for Gromacs-4.5
Dear all, I have made a test calculation of local pressure using version 4.5 for my membrane simulation using CHARMM FF. When rerun the simulation, mdrun gives the localpressure data. Howeve, instead of giving an anveraged data of the local pressure, mdrun gives a separate file for each frame, so I got many files: localpressure.dat0, localpressure.dat1, localpressure.dat2, localpressure.dat3 .. Then I need to calculate the pressure tensor for each frame and make average. but these localpressure.dat files are very big (each file is about 30 Mb), occupying large space of the hard disk. Can anyone give some suggestions on how to fix this? Thank you very much! The command is: mdrun_d -s lp.tpr -rerun box_md5.trr -x box_md5_rerun.xtc -o box_md5_rerun.trr -g md5_rerun.log -localpgrid 0.1 And the output message is: Dumping local pressure based on 1 frames to localpressure.dat0... Reading frame 2 time 119400.000 Dumping local pressure based on 1 frames to localpressure.dat1... Reading frame 3 time 119500.000 Dumping local pressure based on 1 frames to localpressure.dat2... Reading frame 4 time 119600.000 Dumping local pressure based on 1 frames to localpressure.dat3... Reading frame 5 time 119700.000 Dumping local pressure based on 1 frames to localpressure.dat4... Reading frame 6 time 119800.000 ... Cheers, Jianguo From: Justin A. Lemkul jalem...@vt.edu To: Discussion list for GROMACS users gmx-users@gromacs.org Sent: Friday, 10 June 2011 07:10:35 Subject: Re: [gmx-users] local pressure calcuation for Gromacs-4.5 Amit Choubey wrote: Thanks Justin, I tried to install the recent git version but the configure file is missing. How should I install this version ? Run the bootstrap script. It generates the configure script. -Justin On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu wrote: Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu http://vt.edu | (540) 231-9080 tel:%28540%29%20231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org mailto:gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] local pressure calcuation for Gromacs-4.5
On 15/06/2011 9:09 PM, Jianguo Li wrote: Dear all, I have made a test calculation of local pressure using version 4.5 for my membrane simulation using CHARMM FF. When rerun the simulation, mdrun gives the localpressure data. Howeve, instead of giving an anveraged data of the local pressure, mdrun gives a separate file for each frame, so I got many files: localpressure.dat0, localpressure.dat1, localpressure.dat2, localpressure.dat3 .. Then I need to calculate the pressure tensor for each frame and make average. but these localpressure.dat files are very big (each file is about 30 Mb), occupying large space of the hard disk. Can anyone give some suggestions on how to fix this? Thank you very much! I would expect that the output frequency is configurable, but can only suggest you consult what documentation exists for this version. Your main alternatives are * to compress the files with (say) bzip2 or (less effective) gzip and construct a script to uncompress them singly and analyse them on the fly (AMBER users do a bit of this kind of thing, Google around) * to discard ones that are too frequent. However, judging from the numbers below, every 100ps is probably OK. Mark The command is: mdrun_d -s lp.tpr -rerun box_md5.trr -x box_md5_rerun.xtc -o box_md5_rerun.trr -g md5_rerun.log -localpgrid 0.1 And the output message is: Dumping local pressure based on 1 frames to localpressure.dat0... Reading frame 2 time 119400.000 Dumping local pressure based on 1 frames to localpressure.dat1... Reading frame 3 time 119500.000 Dumping local pressure based on 1 frames to localpressure.dat2... Reading frame 4 time 119600.000 Dumping local pressure based on 1 frames to localpressure.dat3... Reading frame 5 time 119700.000 Dumping local pressure based on 1 frames to localpressure.dat4... Reading frame 6 time 119800.000 ... Cheers, Jianguo *From:* Justin A. Lemkul jalem...@vt.edu *To:* Discussion list for GROMACS users gmx-users@gromacs.org *Sent:* Friday, 10 June 2011 07:10:35 *Subject:* Re: [gmx-users] local pressure calcuation for Gromacs-4.5 Amit Choubey wrote: Thanks Justin, I tried to install the recent git version but the configure file is missing. How should I install this version ? Run the bootstrap script. It generates the configure script. -Justin On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu mailto:jalem...@vt.edu mailto:jalem...@vt.edu wrote: Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu http://vt.edu | (540) 231-9080 tel:%28540%29%20231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin --gmx-users mailing list gmx-users@gromacs.org mailto:gmx-users@gromacs.org mailto:gmx-users@gromacs.org mailto:gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing list gmx-users@gromacs.org mailto:gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing listgmx-users
Re: [gmx-users] local pressure calcuation for Gromacs-4.5
Dear all, Could anyone direct me to the manual for local pressure calculation or a place where everything is mentioned about it ? I have been only able to collect bits and pieces from the mailing lists. Thank you Amit On Wed, Jun 15, 2011 at 5:35 AM, Mark Abraham mark.abra...@anu.edu.auwrote: On 15/06/2011 9:09 PM, Jianguo Li wrote: Dear all, I have made a test calculation of local pressure using version 4.5 for my membrane simulation using CHARMM FF. When rerun the simulation, mdrun gives the localpressure data. Howeve, instead of giving an anveraged data of the local pressure, mdrun gives a separate file for each frame, so I got many files: localpressure.dat0, localpressure.dat1, localpressure.dat2, localpressure.dat3 .. Then I need to calculate the pressure tensor for each frame and make average. but these localpressure.dat files are very big (each file is about 30 Mb), occupying large space of the hard disk. Can anyone give some suggestions on how to fix this? Thank you very much! I would expect that the output frequency is configurable, but can only suggest you consult what documentation exists for this version. Your main alternatives are * to compress the files with (say) bzip2 or (less effective) gzip and construct a script to uncompress them singly and analyse them on the fly (AMBER users do a bit of this kind of thing, Google around) * to discard ones that are too frequent. However, judging from the numbers below, every 100ps is probably OK. Mark The command is: mdrun_d -s lp.tpr -rerun box_md5.trr -x box_md5_rerun.xtc -o box_md5_rerun.trr -g md5_rerun.log -localpgrid 0.1 And the output message is: Dumping local pressure based on 1 frames to localpressure.dat0... Reading frame 2 time 119400.000 Dumping local pressure based on 1 frames to localpressure.dat1... Reading frame 3 time 119500.000 Dumping local pressure based on 1 frames to localpressure.dat2... Reading frame 4 time 119600.000 Dumping local pressure based on 1 frames to localpressure.dat3... Reading frame 5 time 119700.000 Dumping local pressure based on 1 frames to localpressure.dat4... Reading frame 6 time 119800.000 ... Cheers, Jianguo -- *From:* Justin A. Lemkul jalem...@vt.edu jalem...@vt.edu *To:* Discussion list for GROMACS users gmx-users@gromacs.orggmx-users@gromacs.org *Sent:* Friday, 10 June 2011 07:10:35 *Subject:* Re: [gmx-users] local pressure calcuation for Gromacs-4.5 Amit Choubey wrote: Thanks Justin, I tried to install the recent git version but the configure file is missing. How should I install this version ? Run the bootstrap script. It generates the configure script. -Justin On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul jalem...@vt.edumailto: jalem...@vt.edu wrote: Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu http://vt.edu | (540) 231-9080 tel:%28540%29%20231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin --gmx-users mailing listgmx-users@gromacs.org mailto:gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www
Re: [gmx-users] local pressure calcuation for Gromacs-4.5
Amit Choubey wrote: Dear all, Could anyone direct me to the manual for local pressure calculation or a place where everything is mentioned about it ? I have been only able to collect bits and pieces from the mailing lists. That's probably all there is to be found. There's no manual linked from the git web interface or the ftp site. -Justin Thank you Amit On Wed, Jun 15, 2011 at 5:35 AM, Mark Abraham mark.abra...@anu.edu.au mailto:mark.abra...@anu.edu.au wrote: On 15/06/2011 9:09 PM, Jianguo Li wrote: Dear all, I have made a test calculation of local pressure using version 4.5 for my membrane simulation using CHARMM FF. When rerun the simulation, mdrun gives the localpressure data. Howeve, instead of giving an anveraged data of the local pressure, mdrun gives a separate file for each frame, so I got many files: localpressure.dat0, localpressure.dat1, localpressure.dat2, localpressure.dat3 .. Then I need to calculate the pressure tensor for each frame and make average. but these localpressure.dat files are very big (each file is about 30 Mb), occupying large space of the hard disk. Can anyone give some suggestions on how to fix this? Thank you very much! I would expect that the output frequency is configurable, but can only suggest you consult what documentation exists for this version. Your main alternatives are * to compress the files with (say) bzip2 or (less effective) gzip and construct a script to uncompress them singly and analyse them on the fly (AMBER users do a bit of this kind of thing, Google around) * to discard ones that are too frequent. However, judging from the numbers below, every 100ps is probably OK. Mark The command is: mdrun_d -s lp.tpr -rerun box_md5.trr -x box_md5_rerun.xtc -o box_md5_rerun.trr -g md5_rerun.log -localpgrid 0.1 And the output message is: Dumping local pressure based on 1 frames to localpressure.dat0... Reading frame 2 time 119400.000 Dumping local pressure based on 1 frames to localpressure.dat1... Reading frame 3 time 119500.000 Dumping local pressure based on 1 frames to localpressure.dat2... Reading frame 4 time 119600.000 Dumping local pressure based on 1 frames to localpressure.dat3... Reading frame 5 time 119700.000 Dumping local pressure based on 1 frames to localpressure.dat4... Reading frame 6 time 119800.000 ... Cheers, Jianguo *From:* Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu *To:* Discussion list for GROMACS users gmx-users@gromacs.org mailto:gmx-users@gromacs.org *Sent:* Friday, 10 June 2011 07:10:35 *Subject:* Re: [gmx-users] local pressure calcuation for Gromacs-4.5 Amit Choubey wrote: Thanks Justin, I tried to install the recent git version but the configure file is missing. How should I install this version ? Run the bootstrap script. It generates the configure script. -Justin On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu mailto:jalem...@vt.edu mailto:jalem...@vt.edu wrote: Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu http://vt.edu http://vt.edu | (540) 231-9080 tel:%28540%29%20231-9080 tel:%28540%29%20231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin --gmx-users mailing listgmx-users@gromacs.org mailto:gmx-users@gromacs.org mailto:gmx-users@gromacs.org mailto:gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send
[gmx-users] local pressure calcuation for Gromacs-4.5
Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? Thank you Amit -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] local pressure calcuation for Gromacs-4.5
Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] local pressure calcuation for Gromacs-4.5
Thanks Justin, I tried to install the recent git version but the configure file is missing. How should I install this version ? On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul jalem...@vt.edu wrote: Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] local pressure calcuation for Gromacs-4.5
Amit Choubey wrote: Thanks Justin, I tried to install the recent git version but the configure file is missing. How should I install this version ? Run the bootstrap script. It generates the configure script. -Justin On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu wrote: Amit Choubey wrote: Dear all, I saw an unanswered post at http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html It is about calculating local pressure in v 4.5 when using CHARMM FF. Could someone give me some pointers about this? I don't know what the development status of version 4.5 is, but you can access it at: http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure It hasn't been merged with release-4-5-patches in some time, so many resolved bugs won't be fixed. -Justin -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu http://vt.edu | (540) 231-9080 tel:%28540%29%20231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org mailto:gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org mailto:gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
[gmx-users] local pressure calcuation for Gromacs-4.5
Hi All, I found there is a customised version gromacs-4.0.2_localpressure for calculating the local pressure from the Gromacs website. I am wondering is there a higher version? The reason is that I am using CHARMM FF and have done membrane simulations using Gromacs-4.5. If I understand correctly, I need to rerun the simulation using the customized version of Gromacs to calculate the local pressure. However, I cannot use the -rerun option of gromacs-4.0.2_localpressure as my trajectory is from a higher version. Or is there any other tools that can calculate the local pressure of the membrane? Thanks very much! best regards, Jianguo -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
