Hi, I am doing Dihedral PCA and followed the steps as mentioned in the Gromacs documentation http://www.gromacs.org/Documentation/How-tos/Dihedral_PCA
Below are the commands i used: 1) I generated index file for chosen dihedral angles. 2) g_angle -f 100ns_noPBC.xtc -n dangle.ndx -or dangle.trr -type dihedral 3) trjconv -s md_100ns.tpr -f dangle.trr -o resized.gro -n covar.ndx -e 0 4) g_covar -f dangle.trr -n covar.ndx -ascii -xpm -nofit -nomwa -noref -nopbc -s resized.gro While running the command in step 4, it runs for sometime and then i get segmentation fault. I was doing these in Gromacs 4.5.4 package. When i switched to Gromacs 4.0.7 package and repeated the steps, i ran successfully without any errors. Please can I know what changes can be done to the commands I have used so that i can get it running with Gromacs 4.5.4 package as well. Kind regards, chetan ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Besuchen Sie uns auf unserem neuen Webauftritt unter www.fz-juelich.de -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
