#Calculates side-chain dihedral (torsion) angles.
##example use:
#load the module (must be in the correct directory)
source calculate_dihedrals.tcl
#load a structure
mol addfile {1IAZ} type {webpdb}
#Print the first ten backbone and side-chain dihedral angles
print_sidechain_dihedrals A "residue 1 to 10" top ##VMD --- start of VMD description block
Name:
calculate dihedrals 1.0
Synopsis:
calcualtes side-chain dihedral (torsion) angles
Version:
1.0
Uses VMD version:
1.8
Ease of use:
1
Procedures:
print_sidechain_dihedrals -- calcualtes the dihedral angles
Example output:
1 SER 0 999.0-167.0 59.1
2 ALA 0 -91.9 -9.4
3 ASP 0 -87.6 75.2 -59.1 -83.8
4 VAL 0-125.6 46.4-155.2
5 ALA 0-102.2 -44.7
6 GLY 0 -78.6 -61.4
7 ALA 0 -82.9 62.0
8 VAL 0 -81.7 154.2 -95.1
9 ILE 0-112.6 159.0 77.1 176.3
10 ASP 0 -74.5 162.7 -67.1 110.5
Files:
<li> calcualte_dihedrals.tcl -- calcualtes the dihedral angles
<li> dihedral_angles_atom_names.tcl -- procedures to get atom indices of dihedral angles
Authors:
Ajasja Ljubetic ([email protected])
VMD --- end of block