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https://github.com/mretegan/lipid14togromacs

Last synced: 3 days ago
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Host: GitHub
URL: https://github.com/mretegan/lipid14togromacs
Owner: mretegan
License: unlicense
Created: 2014-03-11T09:48:09.000Z (almost 11 years ago)
Default Branch: main
Last Pushed: 2023-12-01T15:31:50.000Z (about 1 year ago)
Last Synced: 2024-11-07T17:59:33.992Z (about 2 months ago)
Size: 66.4 KB
Stars: 1
Watchers: 3
Forks: 1
Open Issues: 0
Metadata Files:
- Readme: README.md
- License: LICENSE

Awesome Lists containing this project

README

        Lipid14toGromacs

================

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 |