Comparison of the energy terms obtained using Amber12 and Gromacs 4.6.5
| term | Gromacs (kj/mol) | Gromacs (kcal/mol) | Amber |
|---|---|---|---|
| bond | 9.93051E+01 | 23.7345 | 23.7346 |
| angle | 3.07483E+02 | 73.4902 | 73.4905 |
| dihedral proper | 1.86902E+02 | 44.6707 | 46.1215 |
| dihedral improper | 6.06994E+00 | 1.4508 | |
| lj | -3.69334E+01 | -8.8273 | -8.8272 |
| lj-14 | -3.74290E+02 | 16.9845 | 16.9846 |
| coulomb | 7.10633E+01 | -89.4575 | -89.4547 |
| coulomb-14 | -7.06506E+01 | -16.8859 | -16.8863 |