Loading src/MOLECULE/dihedral_charmm.cpp +12 −7 Original line number Diff line number Diff line Loading @@ -308,7 +308,6 @@ void DihedralCharmm::compute(int eflag, int vflag) virial[5] += rfactor * dely*delz*fforce; } } } } Loading Loading @@ -384,15 +383,21 @@ void DihedralCharmm::coeff(int which, int narg, char **arg) void DihedralCharmm::init_style() { // insure use of Charmm pair_style // insure use of CHARMM pair_style if any weight factors are non-zero // set local ptrs to LJ 14 arrays setup by Pair int weightflag = 0; for (int i = 1; i < atom->ndihedraltypes; i++) if (weight[i] > 0.0) weightflag = 1; if (weightflag) { Pair *pair = force->pair_match("charmm"); if (pair == NULL) error->all("Dihedral charmm is incompatible with Pair style"); double cutoff; pair->extract_charmm(&lj14_1,&lj14_2,&lj14_3,&lj14_4,&implicit_flag); } } /* ---------------------------------------------------------------------- proc 0 writes out coeffs to restart file Loading Loading
src/MOLECULE/dihedral_charmm.cpp +12 −7 Original line number Diff line number Diff line Loading @@ -308,7 +308,6 @@ void DihedralCharmm::compute(int eflag, int vflag) virial[5] += rfactor * dely*delz*fforce; } } } } Loading Loading @@ -384,15 +383,21 @@ void DihedralCharmm::coeff(int which, int narg, char **arg) void DihedralCharmm::init_style() { // insure use of Charmm pair_style // insure use of CHARMM pair_style if any weight factors are non-zero // set local ptrs to LJ 14 arrays setup by Pair int weightflag = 0; for (int i = 1; i < atom->ndihedraltypes; i++) if (weight[i] > 0.0) weightflag = 1; if (weightflag) { Pair *pair = force->pair_match("charmm"); if (pair == NULL) error->all("Dihedral charmm is incompatible with Pair style"); double cutoff; pair->extract_charmm(&lj14_1,&lj14_2,&lj14_3,&lj14_4,&implicit_flag); } } /* ---------------------------------------------------------------------- proc 0 writes out coeffs to restart file Loading
