Dear All, I did a simulation of a lipid bilayer upto 10ns and want to calculate its order parameter using g_order analysis tools. Since it was restarted in the middle so after the completion of 10ns I used cat command to combine the trr and tpr files to make one trr and tpr files for 10ns. Also, by mistake I did not save the xtc file because I forgot to give the corresponding flag in the .mdp file. Now, when I issue the following command:
g_order -f test.trr -n sn2.ndx -s test.tpr -b 0 -e 1000 it reports: Reading frame 0 time 0.000 Number of elements in first group: 48 Reading frame 190 time 950.000 i.e. 10 frames or 50 ps less than what I specify. If I change -e 1000 to 1005 then it looks fine: Reading frame 0 time 0.000 Number of elements in first group: 48 Last frame 200 time 1000.000 I am a little confused. Kindly tell me what is going on here. I hope this is not because of of not saving the xtc and hence not using it for g_order analysis. Also, I tried using xtc file by using the trjconv and then running the same command but again the same error came up! Also, when I run this command for complete 10ns trr file (the one that I have made using cat), i.e. using -b 0 -e 10000, i get something like this: Reading frame 0 time 0.000 Number of elements in first group: 48 Last frame 2003 time 10000.000 Here 2003 frames is not clear to me. It should be 2000 only if I am not wrong. Kindly suggest me something. waiting eagerly for the reply, Pri... __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com _______________________________________________ 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
