I would like to enlist the chain ids (A,B,C...) , of all those which are in cluster at each time frame.
Thanks in advance On Mon, May 25, 2015 at 7:43 PM, pratibha kapoor <kapoorpratib...@gmail.com> wrote: > Thanks Mark for your reply. > I would like to extract chain ids of all the members of the maximum > populated cluster at each point of time. Thus, I have created a script that > would run g_clustsize at each time frame which is giving me error: > Fatal error: > Lo: 0.000000, Mid: 16.000000, Hi: 16.000000 > This is understandable since there is only one cluster of constant size at > any particular time. > Due to this error, maxclust.ndx file is not created (through which I can > work backwards and extract chain ids). > Can you guide me in proceeding further? > > > On Tue, May 19, 2015 at 9:37 PM, pratibha kapoor < > kapoorpratib...@gmail.com> wrote: > >> Hi, >> >> I have used g_clustsize to count the number of molecules (they differ by >> chain id) in the maximum populated cluster. Is it also possible to label >> these molecules? i.e. to print chain ids of these molecules with time in >> separate file? >> >> Thanks in advance >> > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.