HI Justin, Thank you for your reply. I wonder what you mean by saying that I can specify a custom index group as your group to be frozen. Can you give me a example about this ?
Thank you very much. Yang ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of Justin A. Lemkul [jalem...@vt.edu] Sent: Saturday, April 18, 2009 11:59 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] restrict two atoms in a group using freezegrps He, Yang wrote: > HI all users, > > I have tried a simple case with two atoms using [position_restraints] but > always it shows the same error : > > Segmentation fault (core dumped) > > But after I don't use the position_restraints for one atom and then I can run > the case smoothly. It seems that the gromacs doesn't recognize this > [position_restraints]; > That may just indicate instability due to the restraints themselves; i.e., fixing atomic positions leads to a crash. > Then, I tried the freezegrps but it seems to restrict a whole group. Here, I > wonder whether I can just use this method to restrict several atoms in a > whole group and how to do that. > Like any other Gromacs tool, you can specify a custom index group as your group to be frozen. -Justin > Thank you for your any suggestions. > > Yang > _______________________________________________ > 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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar 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 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 gmx-users-requ...@gromacs.org. 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php