Loading src/pair_lj_gromacs.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -134,9 +134,9 @@ void PairLJGromacs::compute(int eflag, int vflag) if (eflag) { evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); evdwl += ljsw5[itype][jtype]; if (rsq > cut_inner_sq[itype][jtype]) { eswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t) + ljsw5[itype][jtype]; eswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t); evdwl += eswitch; } evdwl *= factor_lj; Loading Loading @@ -410,9 +410,9 @@ double PairLJGromacs::single(int i, int j, int itype, int jtype, fforce = factor_lj*forcelj*r2inv; philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); philj += ljsw5[itype][jtype]; if (rsq > cut_inner_sq[itype][jtype]) { phiswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t) + ljsw5[itype][jtype]; phiswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t); philj += phiswitch; } Loading src/pair_lj_gromacs_coul_gromacs.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -162,10 +162,10 @@ void PairLJGromacsCoulGromacs::compute(int eflag, int vflag) } else ecoul = 0.0; if (rsq < cut_ljsq) { evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); evdwl += ljsw5[itype][jtype]; if (rsq > cut_lj_innersq) { eswitch = tlj*tlj*tlj * (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj) + ljsw5[itype][jtype]; (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj); evdwl += eswitch; } evdwl *= factor_lj; Loading Loading @@ -474,10 +474,10 @@ double PairLJGromacsCoulGromacs::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq) { philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); philj += ljsw5[itype][jtype]; if (rsq > cut_lj_innersq) { phiswitch = tlj*tlj*tlj * (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj) + ljsw5[itype][jtype]; (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj); philj += phiswitch; } eng += factor_lj*philj; Loading Loading
src/pair_lj_gromacs.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -134,9 +134,9 @@ void PairLJGromacs::compute(int eflag, int vflag) if (eflag) { evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); evdwl += ljsw5[itype][jtype]; if (rsq > cut_inner_sq[itype][jtype]) { eswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t) + ljsw5[itype][jtype]; eswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t); evdwl += eswitch; } evdwl *= factor_lj; Loading Loading @@ -410,9 +410,9 @@ double PairLJGromacs::single(int i, int j, int itype, int jtype, fforce = factor_lj*forcelj*r2inv; philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); philj += ljsw5[itype][jtype]; if (rsq > cut_inner_sq[itype][jtype]) { phiswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t) + ljsw5[itype][jtype]; phiswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t); philj += phiswitch; } Loading
src/pair_lj_gromacs_coul_gromacs.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -162,10 +162,10 @@ void PairLJGromacsCoulGromacs::compute(int eflag, int vflag) } else ecoul = 0.0; if (rsq < cut_ljsq) { evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); evdwl += ljsw5[itype][jtype]; if (rsq > cut_lj_innersq) { eswitch = tlj*tlj*tlj * (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj) + ljsw5[itype][jtype]; (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj); evdwl += eswitch; } evdwl *= factor_lj; Loading Loading @@ -474,10 +474,10 @@ double PairLJGromacsCoulGromacs::single(int i, int j, int itype, int jtype, if (rsq < cut_ljsq) { philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); philj += ljsw5[itype][jtype]; if (rsq > cut_lj_innersq) { phiswitch = tlj*tlj*tlj * (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj) + ljsw5[itype][jtype]; (ljsw3[itype][jtype] + ljsw4[itype][jtype]*tlj); philj += phiswitch; } eng += factor_lj*philj; Loading
