[gmx-users] Selecting groups for analysis in batch submission
Hi ALL, I want to calculate the distance between a number of atom pairs using g_dist. For this I want to submit the job through a submission script so that g_dist calculates the distances for all the pairs one after the other. But I need to select the two groups from an index file. How can I give this selection of groups in the script, instead of interactively? Any suggestion is welcome. Regards, Anirban -- gmx-users mailing listgmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Selecting groups for analysis in batch submission
Hi ALL, I want to calculate the distance between a number of atom pairs using g_dist. For this I want to submit the job through a submission script so that g_dist calculates the distances for all the pairs one after the other. But I need to select the two groups from an index file. How can I give this selection of groups in the script, instead of interactively? Any suggestion is welcome. Regards, Anirban -- gmx-users mailing listgmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Selecting groups for analysis in batch submission
Anirban Ghosh wrote: Hi ALL, I want to calculate the distance between a number of atom pairs using g_dist. For this I want to submit the job through a submission script so that g_dist calculates the distances for all the pairs one after the other. But I need to select the two groups from an index file. How can I give this selection of groups in the script, instead of interactively? Any suggestion is welcome. http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive -Justin Regards, Anirban -- 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/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/mailing_lists/users.php
Re: [gmx-users] Selecting groups for analysis in batch submission
Thanks a lot Justin. On Tue, May 18, 2010 at 4:36 PM, Justin A. Lemkul jalem...@vt.edu wrote: Anirban Ghosh wrote: Hi ALL, I want to calculate the distance between a number of atom pairs using g_dist. For this I want to submit the job through a submission script so that g_dist calculates the distances for all the pairs one after the other. But I need to select the two groups from an index file. How can I give this selection of groups in the script, instead of interactively? Any suggestion is welcome. http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive -Justin Regards, Anirban -- 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/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/mailing_lists/users.php -- gmx-users mailing listgmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
