Simulation parameters input file (main.dat) :
0.01
( a multiplier for the perturbation of the coordinates)
1.
(temperature, 1 is room temp)
4620
(simulation time(mc steps)) -83745628 (random number)
10.
10. 10. 0.5 (max perturbation for dihedral, bond and side chain dihedral angles
and initial car coordinate perturbation)
Calculation of bond angles, bond lengths and dihedral angles:
Sample input PDB file for read.f : 1STN.pdb