Commit b9029ada authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p

parent e69ef56f

src/KSPACE/pppm_tip4p.cpp

+3 −3
Original line number Diff line number Diff line
@@ -332,9 +332,9 @@ void PPPMTIP4P::fieldforce_ad() 


    const double qfactor = qqrd2e * scale;



    s1 = x[i][0]*hx_inv;

    s2 = x[i][1]*hy_inv;

    s3 = x[i][2]*hz_inv;

    s1 = xi[0]*hx_inv;

    s2 = xi[1]*hy_inv;

    s3 = xi[2]*hz_inv;

    sf = sf_coeff[0]*sin(2*MY_PI*s1);

    sf += sf_coeff[1]*sin(4*MY_PI*s1);

    sf *= 2.0*q[i]*q[i];

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