RE: [gmx-users] Restarting a gromacs calcluation
Dear Tsjerk, Thank for your help. tbpconv -time works fine. Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Tsjerk Wassenaar Sent: Sun 3/18/2007 6:31 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Hi Luciano, It may be a good idea to think about the contents of the different files and the meaning of the messages. If you don't provide a .trr file, you won't have new coordinates, tpbconv will use those from the original .tpr and effectively, you will just start the run all over! Man..., what about tpbconv -h, and following tpbconv with -time to select a frame for which you have positions, velocities and energies? Tsjerk On 3/17/07, Triguero, Luciano O [EMAIL PROTECTED] wrote: Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Check where your trr or edr file ends using gmxcheck -f or -e. The shorter will be used by tpbconv for your new tpr. Specify tpbconv with -f and -e. Dear, Thank for your answer. I still have a problem. Do you mean (-f and -e) or (-f or -e) I checked my trr and edr files and edr files ends first, then I typed: tpbconv -s md_input.tpr -f .trr -e .edr -o md_cont.tpr and got the following error message: ++ Opened md_minim_energy.edr as single precision energy file Reading frame 4000 time 4000.000 Last frame read 4876 WARNING: Incomplete frame: nr 4877 time 4876.000 --- Program tpbconv, VERSION 3.3.1 Source code file: enxio.c, line: 401 Fatal error: Could not find frame with time 4884.00 in 'md_minim_energy.edr' +++ However, tpbconv runs without error when I provide only option -e .edr. Is it correct to restart a calculation with the .tpr file generated with only -e .edr option. Will be then possible to concatenate trajectories correctely? Advices, Thank for your time, Luciano Sure - as far as I know. It will generate new .tpr, which you will use for starting the simulation - when it is finished, simply concatenate trajectories, energy files with trjcat and eneconv. Milan Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
Re: [gmx-users] Restarting a gromacs calcluation
Hi Luciano, It may be a good idea to think about the contents of the different files and the meaning of the messages. If you don't provide a .trr file, you won't have new coordinates, tpbconv will use those from the original .tpr and effectively, you will just start the run all over! Man..., what about tpbconv -h, and following tpbconv with -time to select a frame for which you have positions, velocities and energies? Tsjerk On 3/17/07, Triguero, Luciano O [EMAIL PROTECTED] wrote: Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Check where your trr or edr file ends using gmxcheck -f or -e. The shorter will be used by tpbconv for your new tpr. Specify tpbconv with -f and -e. Dear, Thank for your answer. I still have a problem. Do you mean (-f and -e) or (-f or -e) I checked my trr and edr files and edr files ends first, then I typed: tpbconv -s md_input.tpr -f .trr -e .edr -o md_cont.tpr and got the following error message: ++ Opened md_minim_energy.edr as single precision energy file Reading frame 4000 time 4000.000 Last frame read 4876 WARNING: Incomplete frame: nr 4877 time 4876.000 --- Program tpbconv, VERSION 3.3.1 Source code file: enxio.c, line: 401 Fatal error: Could not find frame with time 4884.00 in 'md_minim_energy.edr' +++ However, tpbconv runs without error when I provide only option -e .edr. Is it correct to restart a calculation with the .tpr file generated with only -e .edr option. Will be then possible to concatenate trajectories correctely? Advices, Thank for your time, Luciano Sure - as far as I know. It will generate new .tpr, which you will use for starting the simulation - when it is finished, simply concatenate trajectories, energy files with trjcat and eneconv. Milan Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx
Re: [gmx-users] Restarting a gromacs calcluation
Milan Melichercik wrote: Dňa Pi 16. Marec 2007 14:19 Triguero, Luciano O napísal: Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Check where your trr or edr file ends using gmxcheck -f or -e. The shorter will be used by tpbconv for your new tpr. Specify tpbconv with -f and -e. Sure - as far as I know. It will generate new .tpr, which you will use for starting the simulation - when it is finished, simply concatenate trajectories, energy files with trjcat and eneconv. Milan Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
RE: [gmx-users] Restarting a gromacs calcluation
Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Check where your trr or edr file ends using gmxcheck -f or -e. The shorter will be used by tpbconv for your new tpr. Specify tpbconv with -f and -e. Dear, Thank for your answer. I still have a problem. Do you mean (-f and -e) or (-f or -e) I checked my trr and edr files and edr files ends first, then I typed: tpbconv -s md_input.tpr -f .trr -e .edr -o md_cont.tpr and got the following error message: ++ Opened md_minim_energy.edr as single precision energy file Reading frame 4000 time 4000.000 Last frame read 4876 WARNING: Incomplete frame: nr 4877 time 4876.000 --- Program tpbconv, VERSION 3.3.1 Source code file: enxio.c, line: 401 Fatal error: Could not find frame with time 4884.00 in 'md_minim_energy.edr' +++ However, tpbconv runs without error when I provide only option -e .edr. Is it correct to restart a calculation with the .tpr file generated with only -e .edr option. Will be then possible to concatenate trajectories correctely? Advices, Thank for your time, Luciano Sure - as far as I know. It will generate new .tpr, which you will use for starting the simulation - when it is finished, simply concatenate trajectories, energy files with trjcat and eneconv. Milan Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
RE: [gmx-users] Restarting a gromacs calcluation
Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 winmail.dat___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
Re: [gmx-users] Restarting a gromacs calcluation
Hi Luciano, As mentioned, yes you can, that's what tpbconv is for (primarily); tpbconv -h. Tsjerk On 3/16/07, Triguero, Luciano O [EMAIL PROTECTED] wrote: Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
Re: [gmx-users] Restarting a gromacs calcluation
Dňa Pi 16. Marec 2007 14:19 Triguero, Luciano O napísal: Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Sure - as far as I know. It will generate new .tpr, which you will use for starting the simulation - when it is finished, simply concatenate trajectories, energy files with trjcat and eneconv. Milan Thank again, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
Re: [gmx-users] Restarting a gromacs calcluation
Triguero, Luciano O wrote: Dear Users, Thank for your help. I started a 10 ns simulation, but it dies because of an error in the cluster PBS system, so I want to continue the simulation from the last (r,v) point. May I still use tpbconv to restart from that last point and continue the simulation. Thank again, yes. take care that the time used is the same for edr and trr file. Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 From: [EMAIL PROTECTED] on behalf of Yang Ye Sent: Fri 3/16/2007 8:49 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting a gromacs calcluation Can you be more specific? Continue or start new simulation. Use tpbconv to extend your simulation. On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: Dear users, How do I restart a gromacs simulation? Ciao, Luciano Dr. Luciano Triguero College of Art and Science Department of Physics and Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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 -- David. David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
RE: [gmx-users] Restarting a gromacs calcluation
tpbconv Catch ya, Dr. Dallas Warren Lecturer Department of Pharmaceutical Biology and Pharmacology Victorian College of Pharmacy, Monash University 381 Royal Parade, Parkville VIC 3010 [EMAIL PROTECTED] +61 3 9903 9524 - When the only tool you own is a hammer, every problem begins to resemble a nail. ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
