[gmx-users] regarding rmsd calculation
SHAHEE ISLAM
islamshahee at gmail.com
Mon Jun 4 14:57:39 CEST 2018
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
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