Hi gromacs users, I ran a REMD simulation of 2 peptides in water using 50 replicas. To check the consistency of the REMD system I want to check the structure distributions of each replica. For that I need to demultiplex the (temperature) trajectories. I attempt exchanges every 5ps and save data every 20 ps.
I used the demux.pl script to generate replica_index.xvg and replica_temp.xvg which look fine. But if I try to generate continuous trajectories for each replica using trjcat -f traj*.xtc -demux replica_index.xvg I get... Read 50 sets of 17272 points, dt = 5 Reading frame 0 time 0.000 Segmentation fault Is the problem caused by the fact that the number of time frames in the trajectories don't match the number of time frames in the replica index file? I read through the earlier postings on this subject, after using demux.pl everyone seemed satisfied. So, I guess it works somehow and I just do something wrong I can't figure out. Thanks for your help. Cheers, Madeleine --- Madeleine Kittner, PhD student Department of Theory and Bio-Systems Max Planck Institute of Colloids and Interfaces Research Campus Golm 14424 Potsdam, Germany _______________________________________________ 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
