Attachment #3903 for bug #21629

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Lines 892-900 Link Here

(-)BALL-1.3.0-orig/source/MOLMEC/AMBER/amberNonBonded.C (-2 / +2 lines)
892	double cut_on_vdw_2 = SQR(cut_on_vdw_);	892	double cut_on_vdw_2 = SQR(cut_on_vdw_);
893		893
894	SwitchingCutOnOff cutoffs_es	894	SwitchingCutOnOff cutoffs_es
895	= { cut_off_electrostatic_2, cut_on_electrostatic_2, inverse_distance_off_on_electrostatic_3_ };	895	= { (float)cut_off_electrostatic_2, (float)cut_on_electrostatic_2, (float)inverse_distance_off_on_electrostatic_3_ };
896	SwitchingCutOnOff cutoffs_vdw	896	SwitchingCutOnOff cutoffs_vdw
897	= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3_ };	897	= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3_ };
898		898
899	// Define the different components of the non-bonded energy	899	// Define the different components of the non-bonded energy
900	double vdw_energy = 0.0;	900	double vdw_energy = 0.0;

Lines 579-585 Link Here

(-)BALL-1.3.0-orig/source/SCORING/COMPONENTS/vanDerWaals.C (-1 / +1 lines)
579	inverse_distance_off_on_vdw_3 *= SQR(inverse_distance_off_on_vdw_3);	579	inverse_distance_off_on_vdw_3 *= SQR(inverse_distance_off_on_vdw_3);
580		580
581	SwitchingCutOnOff cutoffs_vdw	581	SwitchingCutOnOff cutoffs_vdw
582	= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3 };	582	= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3 };
583		583
584	double vdw_energy_1_4 = 0.0;	584	double vdw_energy_1_4 = 0.0;
585	double vdw_energy = 0.0;	585	double vdw_energy = 0.0;

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