DO I = 1, N - 1 DO J = I + 1, N DX = RX(J) - RX(I) DY = RY(J) - RY(I) DZ = RZ(J) - RZ(I) DX = DX - ANINT(DX / BOX) * BOX DY = DY - ANINT(DY / BOX) * BOX DZ = DZ - ANINT(DZ / BOX) * BOX D = DX ** 2 + DY ** 2 + DZ ** 2 IF (D .GE. RCUTSQ) THEN CONTINUE END IF SR2 = SIGMASQ / D SR6 = SR2 * SR2 * SR2 SR12 = SR6 * SR6 VIJ = SR12 - SR6 WIJ = VIJ + SR12 FIJ = WIJ * SR2 FX(I) = FX(I) + FIJ * DX FY(I) = FY(I) + FIJ * DY FZ(I) = FZ(I) + FIJ * DZ FX(J) = FX(J) - FIJ * DX FY(J) = FY(J) - FIJ * DY FZ(J) = FZ(J) - FIJ * DZ V = V + VIJ W = W + WIJ NCUT = NCUT + 1 END DO END DO