[gmx-users] regarding rmsd calculation of protein
SHAHEE ISLAM
islamshahee at gmail.com
Wed May 23 14:24:36 CEST 2018
hi,
i have two protein in my gro file.when i am calculating rmsd by this command
g_rms -s dynamic.tpr -f md_0_1_noPBC.xtc -o rmsd.xvg -tu ns
this options are coming
Group 0 ( System) has 12059 elements
Group 1 ( Protein) has 566 elements
Group 2 ( Protein-H) has 566 elements
Group 3 ( C-alpha) has 0 elements
Group 4 ( Backbone) has 0 elements
Group 5 ( MainChain) has 0 elements
Group 6 ( MainChain+Cb) has 0 elements
Group 7 ( MainChain+H) has 0 elements
Group 8 ( SideChain) has 566 elements
Group 9 ( SideChain-H) has 566 elements
Group 10 ( Prot-Masses) has 566 elements
Group 11 ( non-Protein) has 11493 elements
Group 12 ( Other) has 11493 elements
Group 13 ( W) has 11477 elements
Group 14 ( ION) has 16 elements
for this reason i am able to calculate the rmsd of two protein
together by selecting 1.
but i want to calculate the rmsd of the protein individualy.how i will do this.
My .gro file consist of atom no 1 to 283 for protein1 and atom no 284
to 566 for protein2.
thanking you
shahee islam
university of calcutta
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