Dear GMX users, I submitted the following minor bug to bugzilla, and thought it might be useful for few of the users to know about it. It will only affect you if you want to use g_clustsize and don't have a .tpr file for any reason.
According to the documentation of g_clustsize, the -s flag is optional, and the user needs to use it only for analysing molecules. However, when trying the run without the -s flag, the following error message is printed: Can not open file: topol.tpr This happens both in GMX 3.3.1 and in the CVS version (I didn't check earlier version) The fix seems to be simple (I tried it only on the CVS version): diff gmx_clustsize.c gmx_clustsize.c.org 106a107,112 > read_tpxheader(tpr,&tpxh,TRUE,&version,&generation); > if (tpxh.natoms != natoms) > gmx_fatal(FARGS,"tpr (%d atoms) and xtc (%d atoms) do not match!", > tpxh.natoms,natoms); > read_tpx(tpr,&sss,&ttt,&lll,NULL,NULL,&natoms,NULL,NULL,NULL,&top); > 113,117d118 < read_tpxheader(tpr,&tpxh,TRUE,&version,&generation); < if (tpxh.natoms != natoms) < gmx_fatal(FARGS,"tpr (%d atoms) and xtc (%d atoms) do not match!", < tpxh.natoms,natoms); < read_tpx(tpr,&sss,&ttt,&lll,NULL,NULL,&natoms,NULL,NULL,NULL,&top); In other words, in the function clust_size, line 107-111 should be moved to the loop after line 118, which checks if the function deals with molecules. Best regards, Ran. -- ------------------------------------------------------ Ran Friedman Postdoctoral Fellow Computational Structural Biology Group (A. Caflisch) Department of Biochemistry University of Zurich Winterthurerstrasse 190 CH-8057 Zurich, Switzerland Tel. +41-44-6355593 Email: [EMAIL PROTECTED] Skype: ran.friedman ------------------------------------------------------ _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
