Hi, On Mon, Feb 15, 2010 at 19:04, Saikat Banerjee <banskt.sai...@gmail.com> wrote: > I selected a sphere at a fixed center and noted the > number of water and DMSO molecules within that cut-off. I would like to know > if there are any methods to do the same within GROMACS.
The development (git) version of Gromacs has for some time included a tool called g_select, which should be able to do what you want. There's only limited documentation, but 'g_select -select help' and 'g_select -select "help cmdline"' should give something to start with. Your problem could be solved with something like g_select -select 'resname DMSO and within 1.0 of (2.0, 2.0, 2.0)' -seltype res_com -selrpos res_com -os which gives you the number of DMSO centers of mass within 1 nm of the given point as a function of time. If you feel like testing it, any feedback is welcome. - Teemu -- gmx-users mailing list gmx-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
