Unverified Commit 99ace5b4 authored Dec 28, 2018 by Evangelos Voyiatzis Committed by GitHub Dec 28, 2018

"mixing rule" for lambda in init_one() method

The values of the lambda[i][j] were equal to zero and different from lambda[i][i] when the user was not using explicit pair_coeff commands for the i-j pairs in the input script. The "mixing rule" included in this file is the same with the one in the pair_lj_cut_coul_cut_soft.cpp and pair_lj_cut_coul_long_soft.cpp files.

parent ad1b1897

src/USER-FEP/pair_lj_cut_soft.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -566,6 +566,9 @@ double PairLJCutSoft::init_one(int i, int j)
		epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
		sigma[i][i],sigma[j][j]);
		sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
		if (lambda[i][i] != lambda[j][j])
		error->all(FLERR,"Pair lj/cut/soft different lambda values in mix");
		lambda[i][j] = lambda[i][i];
		cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
		}

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