Searched refs:mmffVdWParamsJAtom (Results 1 – 3 of 3) sorted by relevance
26 const MMFFVdW *mmffVdWParamsJAtom) { in calcUnscaledVdWMinimum() argument27 double gamma_ij = (mmffVdWParamsIAtom->R_star - mmffVdWParamsJAtom->R_star) / in calcUnscaledVdWMinimum()28 (mmffVdWParamsIAtom->R_star + mmffVdWParamsJAtom->R_star); in calcUnscaledVdWMinimum()30 return (0.5 * (mmffVdWParamsIAtom->R_star + mmffVdWParamsJAtom->R_star) * in calcUnscaledVdWMinimum()32 (((mmffVdWParamsIAtom->DA == 'D') || (mmffVdWParamsJAtom->DA == 'D')) in calcUnscaledVdWMinimum()40 const MMFFVdW *mmffVdWParamsJAtom) { in calcUnscaledVdWWellDepth() argument44 return (c4 * mmffVdWParamsIAtom->G_i * mmffVdWParamsJAtom->G_i * in calcUnscaledVdWWellDepth()45 mmffVdWParamsIAtom->alpha_i * mmffVdWParamsJAtom->alpha_i / in calcUnscaledVdWWellDepth()47 sqrt(mmffVdWParamsJAtom->alpha_i / mmffVdWParamsJAtom->N_i)) * in calcUnscaledVdWWellDepth()73 const MMFFVdW *mmffVdWParamsJAtom) { in scaleVdWParams() argument[all …]
84 const MMFFVdW *mmffVdWParamsJAtom);90 const MMFFVdW *mmffVdWParamsJAtom);
3878 const MMFFVdW *mmffVdWParamsJAtom = (*mmffVdW)(jAtomType); in getMMFFVdWParams() local3879 if (mmffVdWParamsIAtom && mmffVdWParamsJAtom) { in getMMFFVdWParams()3881 mmffVdW, mmffVdWParamsIAtom, mmffVdWParamsJAtom); in getMMFFVdWParams()3884 mmffVdWParamsJAtom); in getMMFFVdWParams()3889 mmffVdWParamsIAtom, mmffVdWParamsJAtom); in getMMFFVdWParams()