Dear Gromacs Users, I have a doubt related to the .gro file that I am extracting using:
trjconv -f test.trr -o test.gro -b 0 -e 1000 -sep -s test.tpr I get the time pattern, a portion of which is like this in the files say from 0 to 1000ps: h 48 lipids and 1437 waters t= 85.00001 h 48 lipids and 1437 waters t= 90.00001 h 48 lipids and 1437 waters t= 95.00001 h 48 lipids and 1437 waters t= 100.00001 h 48 lipids and 1437 waters t= 105.00001 h 48 lipids and 1437 waters t= 110.00001 h 48 lipids and 1437 waters t= 115.00001 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ h 48 lipids and 1437 waters t= 920.00006 h 48 lipids and 1437 waters t= 925.00006 h 48 lipids and 1437 waters t= 930.00006 h 48 lipids and 1437 waters t= 935.00006 h 48 lipids and 1437 waters t= 940.00006 h 48 lipids and 1437 waters t= 945.00006 My doubt is: what are these 1 and 6 in some of the time values. I am saving the coordinates after every 5ps, why is this not exact, e.g. t= 945.00000 ? I am facing some problem in the g_order analysis tool of gromacs version 3.3 which might be because of the above-mentioned problem. When I use -b 0 -e 1000 in the g_order then it gives me 10 frames less each time, or in other words 50ps missing each time. When I run g_order for the same file in gromacs version3.2 then it reports exactly 200 frames and 1000ps time. I do not think that mixing the two versions would be a good idea, i.e. generating the trr on v3.3 and analysing them on v3.2. Any help would be really useful as I have trr files but I am unable to do the analysis. Can this be due to some problem in the mdp file or submitting of the run too? kindly help, 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
