Hello everyone: I have a question about the g_wham version 4.0.x. After I tried to do umbrella sampling by using mdrun 4.0.x, I had these files:
pullf.xvg pullx.xvg umbrella_test.err umbrella_test.tpr umbrella_test.gro umbrella_test.trr umbrella_test.edr umbrella_test.log umbrella_test_prev.cpt umbrella_test.cpt In order to get the energy profile, I use this command g_wham -ix pullx.xvg -it umbrella_test.tpr -o profile.xvg -hist histo.xvg or g_wham -if pullf.xvg -it umbrella_test.tpr -o profile.xvg -hist histo.xvg But I saw the error message: File input/output error: umbrella_test.tpr.dat Did I missing something? Please help me. _______________________________________________ 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
