| 8 |
|
nMol = 1024; |
| 9 |
|
} |
| 10 |
|
|
| 11 |
+ |
restraint{ |
| 12 |
+ |
restraintType = "object"; |
| 13 |
+ |
objectSelection = "select SSD_E"; |
| 14 |
+ |
displacementSpringConstant = 4.3; |
| 15 |
+ |
twistSpringConstant = 750; |
| 16 |
+ |
restrainedTwistAngle = 0.0; |
| 17 |
+ |
swingXSpringConstant = 700; |
| 18 |
+ |
restrainedSwingXAngle = 0.0; |
| 19 |
+ |
swingYSpringConstant = 700; |
| 20 |
+ |
restrainedSwingYAngle = 0.0; |
| 21 |
+ |
print = "false"; |
| 22 |
+ |
} |
| 23 |
|
|
| 24 |
+ |
useRestraints = "true"; |
| 25 |
+ |
Restraint_file = "idealCrystal.in"; |
| 26 |
+ |
|
| 27 |
|
ensemble = NVT; |
| 28 |
|
forceField = "DUFF"; |
| 29 |
|
electrostaticSummationMethod = "shifted_force"; |
| 30 |
|
dielectric = 80.0; |
| 31 |
|
cutoffRadius = 9.0; |
| 17 |
– |
switchingRadius = 7.7; |
| 32 |
|
|
| 33 |
|
targetTemp = 200; |
| 34 |
|
targetPressure = 1.0; |
| 41 |
|
useInitialTime = "false"; |
| 42 |
|
useInitialExtendedSystemState = "false"; |
| 43 |
|
|
| 44 |
< |
useSolidThermInt = "true"; |
| 45 |
< |
thermodynamicIntegrationLambda = 1.0; |
| 44 |
> |
useThermodynamicIntegration = "true"; |
| 45 |
> |
thermodynamicIntegrationLambda = 0.0; |
| 46 |
|
thermodynamicIntegrationK = 1.0; |
| 33 |
– |
thermIntDistSpringConst = 4.3; |
| 34 |
– |
thermIntThetaSpringConst = 13.9; |
| 35 |
– |
thermIntOmegaSpringConst = 17.8; |
| 47 |
|
|
| 48 |
|
//tempSet = "true"; |
| 49 |
|
//thermalTime = 10; |
