88 |
|
|
89 |
|
|
90 |
|
int usePBC; // whether we use periodic boundry conditions. |
91 |
< |
int useLJ; |
92 |
< |
int useSticky; |
91 |
> |
int useDirectionalAtoms; |
92 |
> |
int useLennardJones; |
93 |
> |
int useElectrostatics; |
94 |
|
int useCharges; |
95 |
|
int useDipoles; |
96 |
< |
int useReactionField; |
97 |
< |
int useGB; |
96 |
> |
int useSticky; |
97 |
> |
int useGayBerne; |
98 |
|
int useEAM; |
99 |
+ |
int useShapes; |
100 |
+ |
int useFLARB; |
101 |
+ |
int useReactionField; |
102 |
|
bool haveCutoffGroups; |
103 |
|
bool useInitXSstate; |
104 |
|
double orthoTolerance; |
131 |
|
string finalName; // the name of the eor file to be written |
132 |
|
string sampleName; // the name of the dump file to be written |
133 |
|
string statusName; // the name of the stat file to be written |
134 |
+ |
string zAngleName; // the name of the ang file to be written |
135 |
|
|
136 |
|
int seed; //seed for random number generator |
137 |
|
|