ViewVC Help
View File | Revision Log | Show Annotations | Root Listing
root/biolib/script/rmsd.vmd
Revision: 1.1.1.1 (vendor branch)
Committed: Tue Dec 26 12:27:01 2000 UTC (20 years, 11 months ago) by mjhsieh
Branch: pre, MAIN
CVS Tags: current, HEAD_NEW, HEAD
Changes since 1.1: +0 -0 lines
Log Message:
First commit. gen_mc

Line File contents
1 mol load PDB /home/mjhsieh/research/gen_mc/tmp.ent
2 mol load PDB /home/mjhsieh/research/gen_mc/tmp.pdb
3 set reference [atomselect 0 "all"]
4 set compare [atomselect 1 "all"]
5 # compute the transformation
6 set trans_mat [measure fit $compare $reference]
7 # do the alignment
8 $compare move $trans_mat
9 # compute the RMSD
10 set rmsd [measure rmsd $compare $reference]
11 #
12 set f [open /home/mjhsieh/research/gen_mc/tmp a]
13 puts $f "RMSD is $rmsd"
14 close $f
15 #
16 exit