public:
ForcerecHelper()
{
- fepVals_.sc_alpha = 0.3;
- fepVals_.sc_power = 1;
- fepVals_.sc_r_power = 6.0;
- fepVals_.sc_sigma = 0.3;
- fepVals_.sc_sigma_min = 0.3;
- fepVals_.bScCoul = true;
- fepVals_.softcoreFunction = SoftcoreType::Beutler;
+ fepVals_.sc_alpha = 0.3;
+ fepVals_.sc_power = 1;
+ fepVals_.sc_r_power = 6.0;
+ fepVals_.sc_sigma = 0.3;
+ fepVals_.sc_sigma_min = 0.3;
+ fepVals_.bScCoul = true;
+ fepVals_.scScaleLinpointLJGapsys = 0.3;
+ fepVals_.scScaleLinpointQGapsys = 0.3;
+ fepVals_.scSigmaLJGapsys = 0.3;
+ fepVals_.softcoreFunction = SoftcoreType::Beutler;
}
//! initialize data structure to construct forcerec