Isoenergy contour maps

Data analysis options include the preparation of isoenergy contour maps (CMAPS), linear energy vs. rotation angle plots (LINPLOT) and tables of local energy minima, statistical thermodynamic probabilities, and entropy terms to enable the reporting of "free" energies in addition to "conformational" energies. 

Figure 7. (A) CAMSEQ/M produced conformational isoenergy contour map (B) procedure for calculating probabilities and entropies (C) plot of energy vs.

Figure 17 Energy grid map of a(l-3) linkage in trisaccharide 2. Isoenergy contours are scaled at 1 kcal/mol intervals up to 6 kcal/mol above the global minimum energy.

In Figure 1 we depict the PES for rotation of the tp, ip torsion angles of N-acetylalanine N-methylamide. The isoenergy contours shown on a plot of vs. (similar to isobars on a weather map) are depicted in the same color and indicate quite clearly where the minima and saddle points are located. 

---