Table VI.
Contributions Made by the Covalent Terms and the H-bond Restraint to the Potential Energy (kJ mol −1) of the Different α- and β-Peptide Systems Described in Table II during 10 ns of MD Simulation with the 53A6 GROMOS Force Field7
| Covalent |
|||||
|---|---|---|---|---|---|
| Peptide | Bond angles | Improper dihedrals | Proper dihedrals | Total | Special H-bond restraints |
| αMO— | 87 (13) | 25 (6) | 27 (7) | 139 (17) | 2.0 (2.4) |
| αMOH | 85 (13) | 23 (6) | 25 (6) | 133 (16) | 0.9 (1.3) |
| αWO— | 86 (13) | 23 (6) | 24 (6) | 134 (16) | 1.5 (2.0) |
| αWOH | 85 (13) | 23 (7) | 25 (6) | 133 (16) | 0.9 (1.4) |
| βMO— | 64 (11) | 15 (5) | 22 (7) | 102 (13) | 1.2 (1.7) |
| βMOH | 66 (11) | 14 (5) | 24 (7) | 104 (14) | 1.0 (1.5) |
| βWO— | 65 (11) | 15 (5) | 23 (7) | 104 (13) | 1.2 (1.8) |
| βWOH | 65 (11) | 15 (5) | 25 (7) | 105 (14) | 1.1 (1.7) |
The rmsf of each value is given in brackets. The covalent bond terms are uniformly zero for all systems.