146 |
|
"outputElectricField", false); |
147 |
|
DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, |
148 |
|
"outputFluctuatingCharges", false); |
149 |
+ |
DefineOptionalParameterWithDefaultValue(OutputSitePotential, |
150 |
+ |
"outputSitePotential", false); |
151 |
|
DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", |
152 |
|
1.0); |
153 |
|
DefineOptionalParameterWithDefaultValue(StatFileFormat, |
204 |
|
isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || |
205 |
|
isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || |
206 |
|
isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT") || |
207 |
+ |
isEqualIgnoreCase("NPA") || |
208 |
|
isEqualIgnoreCase("LANGEVINDYNAMICS") || |
209 |
|
isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || |
210 |
|
isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || |