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(-)BALL-1.3.0-orig/source/MOLMEC/AMBER/amberNonBonded.C (-2 / +2 lines)
Lines 892-900 Link Here
892
		double cut_on_vdw_2 = SQR(cut_on_vdw_);
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		double cut_on_vdw_2 = SQR(cut_on_vdw_);
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		SwitchingCutOnOff cutoffs_es 
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		SwitchingCutOnOff cutoffs_es 
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			= { cut_off_electrostatic_2, cut_on_electrostatic_2, inverse_distance_off_on_electrostatic_3_ };
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			= { (float)cut_off_electrostatic_2, (float)cut_on_electrostatic_2, (float)inverse_distance_off_on_electrostatic_3_ };
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		SwitchingCutOnOff cutoffs_vdw 
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		SwitchingCutOnOff cutoffs_vdw 
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			= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3_ };
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			= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3_ };
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		// Define the different components of the non-bonded energy
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		// Define the different components of the non-bonded energy
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		double vdw_energy = 0.0;
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		double vdw_energy = 0.0;
(-)BALL-1.3.0-orig/source/SCORING/COMPONENTS/vanDerWaals.C (-1 / +1 lines)
Lines 579-585 Link Here
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		inverse_distance_off_on_vdw_3 *= SQR(inverse_distance_off_on_vdw_3);
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		inverse_distance_off_on_vdw_3 *= SQR(inverse_distance_off_on_vdw_3);
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		SwitchingCutOnOff cutoffs_vdw
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		SwitchingCutOnOff cutoffs_vdw
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			= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3 };
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			= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3 };
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		double vdw_energy_1_4 = 0.0;
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		double vdw_energy_1_4 = 0.0;
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		double vdw_energy = 0.0;
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		double vdw_energy = 0.0;

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