Hi, For the line 118 S[i,j] = -MU * np.sqrt(np.ma.divide(p[i],p[j])) of SGOOP/SGOOP Tutorial/sgoop.py which actually denotes K_ij = -μ√(p_i / p_j), It seems that this minus sign in front of MU should not exist according to the Eq.(5) K_nm = _kmn = μ√(p_n / p_m) for m≠n in the paper [J. Chem. Phys., 2018, 149 234105; DOI: 10.1063/1.5064856]
Hi, For the line 118
S[i,j] = -MU * np.sqrt(np.ma.divide(p[i],p[j]))of SGOOP/SGOOP Tutorial/sgoop.py which actually denotes K_ij = -μ√(p_i / p_j), It seems that this minus sign in front of MU should not exist according to the Eq.(5) K_nm = _kmn = μ√(p_n / p_m) for m≠n in the paper [J. Chem. Phys., 2018, 149 234105; DOI: 10.1063/1.5064856]