hi, i am doing thr rmsd calculation of protein,by using the command gmx rms -n ../ndx/index-p1-0-1.ndx -s ../dynamic.tpr -f ../pbc.xtc/md-0-1.xtc -o rmsd-p1-0-1.xvg -tu ns (this is for first 1 microsecond) then again i have done for the next 1 micro second gmx rms -n ../ndx/index-p1-0-1.ndx -s ../dynamic1.tpr -f ../pbc.xtc/md-1-2.xtc -o rmsd-p1-1-2.xvg -tu ns (i.e from 1 to 2 microsecond) but the problem is there is no continuity between the last valu of rmsd-p1-0-1.xvg and last value of rmsd-p1-1-1.xvg
rmsd-p1-0-1.xvg 0.0000000 0.0049827 0.0200000 0.1721005 0.0400000 0.2209484 0.0600000 0.2384352 . . . 999.9400635 0.8320900 999.9600220 0.8242129 999.9800415 0.8163539 1000.0000610 0.8269945 and the rmsd-p1-1-1.xvg 0.0000000 0.0049169 0.0200000 0.1181309 0.0400000 0.1274706 0.0600000 0.1289782 . . . 999.9400635 0.5308270 999.9600220 0.5303858 999.9800415 0.5313085 1000.0000610 0.5300161 the last value of rmsd-p1-0-1.xvg should almost equal to the first value of rmsd-p1-1-1.xvg as it is the continuation value starting from one microsecond. i did not understand why this is happening. thanking you shahee -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
