Dear Gromacs experts and newbies, The program "g_rotacf" (calculates the autocorrelation function) requires as input for the -s option either a "tpr", "tpb" or "tpa" file. I does not accept for the -s option a PDB file :- ( . How can I create from a "pdb" file a "tpr" file? The program "pdb2gmx" can only create from a "pdb a "top" or "gro" file but no "tpr" file. I also tried "grompp" but this needs a "mdp" file.
Making it short here are my two questions: 1. How do I create for "g_rotacf" a "tpr", "tpb" or "tpa" file? 2. "g_rotacf" only extracts the coordinates from the xtc trajectory why does it need a topology file (via "tpr", "tpb" or "tpa"). Thanks any help is welcome Henri -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
