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

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Axel Kohlmeyer
2017-06-22 00:07:59 -04:00
parent e69ef56f10
commit b9029ada77
1 changed files with 3 additions and 3 deletions
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6
src/KSPACE/pppm_tip4p.cpp
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@ -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];