Loading src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +3 −3 Original line number Diff line number Diff line Loading @@ -386,18 +386,18 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j) { if (setflag[i][j] == 0) { epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]); sigma[i][j] = sigma[i][i] + sigma[j][j]; sigma[i][j] = 0.5*(sigma[i][i] + sigma[j][j]); gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); } double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist); cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; lj1[i][j] = 12.0 / (sigma[i][j]); lj1[i][j] = 12.0 / (2.0*sigma[i][j]); if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0; else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); lj3[i][j] = 1.84e5 * epsilon[i][j]; lj4[i][j] = 2.25 * epsilon[i][j] * pow(sigma[i][j],6.0); lj4[i][j] = 2.25 * epsilon[i][j] * pow(2.0*sigma[i][j],6.0); if (offset_flag && (cut_lj[i][j] > 0.0)) { // Truncation is active, so offset is zero, except if truncw==0.0 Loading Loading
src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +3 −3 Original line number Diff line number Diff line Loading @@ -386,18 +386,18 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j) { if (setflag[i][j] == 0) { epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]); sigma[i][j] = sigma[i][i] + sigma[j][j]; sigma[i][j] = 0.5*(sigma[i][i] + sigma[j][j]); gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); } double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist); cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; lj1[i][j] = 12.0 / (sigma[i][j]); lj1[i][j] = 12.0 / (2.0*sigma[i][j]); if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0; else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); lj3[i][j] = 1.84e5 * epsilon[i][j]; lj4[i][j] = 2.25 * epsilon[i][j] * pow(sigma[i][j],6.0); lj4[i][j] = 2.25 * epsilon[i][j] * pow(2.0*sigma[i][j],6.0); if (offset_flag && (cut_lj[i][j] > 0.0)) { // Truncation is active, so offset is zero, except if truncw==0.0 Loading
