| 1 |
gezelter |
687 |
! This is the forcefield file for the Lennard-Jones Force Field (LJFF). |
| 2 |
|
|
! There is only a section for AtomTypes in this FF |
| 3 |
gezelter |
688 |
! |
| 4 |
|
|
! Data is from Table 1.1 in Allen & Tildesley's book |
| 5 |
mmeineke |
559 |
|
| 6 |
|
|
#AtomTypes |
| 7 |
gezelter |
688 |
!Atom mass LJ epsilon (kcal/mol) LJ sigma (Angstroms) |
| 8 |
mmeineke |
559 |
|
| 9 |
gezelter |
688 |
H 1.00794 0.017090056482 2.81 |
| 10 |
|
|
He 4.002602 0.020269601874 2.28 |
| 11 |
|
|
C 12.0107 0.101745452544 3.35 |
| 12 |
|
|
N 14.00674 0.074123151951 3.31 |
| 13 |
|
|
O 15.9994 0.122412497592 2.95 |
| 14 |
|
|
F 18.9984032 0.104924997936 2.83 |
| 15 |
|
|
Ne 20.1797 0.09339914589 2.72 |
| 16 |
|
|
S 32.066 0.36366050421 3.52 |
| 17 |
|
|
Cl 35.4527 0.344781953445 3.35 |
| 18 |
|
|
Ar 39.948 0.238068461226 3.41 |
| 19 |
|
|
Br 79.904 0.511111921764 3.54 |
| 20 |
|
|
Kr 83.80 0.32590340268 3.83 |
