Hi All, How do I convert xtc files exported for a subset of atoms in my system to pdb files?
When I run trjconv, I get the following error message: Fatal error: Index[0] 3611 is larger than the number of atoms in the trajectory file (3152) In my mdp file I specify the option 'xtc_grps' to export a subset of solvent and protein atoms to an xtc file. This subset of atoms is defined in my index file and contains 3152 atoms. Then I discard the .trr files to save space. It looks like the atom index gets renumbered from 1 in the new .xtc file so that the new atom indeces no longer correspond to the atoms in the original coordinate file. How do I recover the coordinates with matching atom names from the .xtc file? Thanks, Yolanda _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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