Loading src/MOLECULE/fix_cmap.cpp +6 −6 Original line number Diff line number Diff line Loading @@ -12,16 +12,16 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Implementation of the CHARMM CMAP; adds an extra energy term for the peptide backbone dihedrals. The tools/ch2lmp/charmm2lammps.pl conversion script, which generates an extra section in the LAMMPS data file, is needed in order to generate the info used by this fix style. Contributing authors: Xiaohu Hu, CMB/ORNL (hux2@ornl.gov) David Hyde-Volpe, Tigran Abramyan, and Robert A. Latour (Clemson University) Chris Lorenz (Kings College-London) Implementation of the CHARMM CMAP; adds an extra energy term for the peptide backbone dihedrals. The tools/ch2lmp/charmm2lammps.pl conversion script, which generates an extra section in the LAMMPS data file, is needed in order to generate the info used by this fix style. References: - MacKerell et al., J. Am. Chem. Soc. 126(2004):698-699. - MacKerell et al., J. Comput. Chem. 25(2004):1400-1415. Loading src/USER-CG-CMM/angle_sdk.cpp +2 −1 Original line number Diff line number Diff line Loading @@ -12,9 +12,10 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) Variant of the harmonic angle potential for use with the lj/sdk potential for coarse grained MD simulations. Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ #include <math.h> Loading src/USER-COLVARS/ndx_group.cpp +2 −1 Original line number Diff line number Diff line Loading @@ -10,6 +10,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ Loading src/USER-H5MD/dump_h5md.cpp +3 −0 Original line number Diff line number Diff line Loading @@ -9,6 +9,9 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Pierre de Buyl (KU Leuven) ------------------------------------------------------------------------- */ Loading src/USER-OMP/fix_omp.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- OpenMP based threading support for LAMMPS Contributing author: Axel Kohlmeyer (Temple U) OpenMP based threading support for LAMMPS ------------------------------------------------------------------------- */ #include "atom.h" Loading Loading
src/MOLECULE/fix_cmap.cpp +6 −6 Original line number Diff line number Diff line Loading @@ -12,16 +12,16 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Implementation of the CHARMM CMAP; adds an extra energy term for the peptide backbone dihedrals. The tools/ch2lmp/charmm2lammps.pl conversion script, which generates an extra section in the LAMMPS data file, is needed in order to generate the info used by this fix style. Contributing authors: Xiaohu Hu, CMB/ORNL (hux2@ornl.gov) David Hyde-Volpe, Tigran Abramyan, and Robert A. Latour (Clemson University) Chris Lorenz (Kings College-London) Implementation of the CHARMM CMAP; adds an extra energy term for the peptide backbone dihedrals. The tools/ch2lmp/charmm2lammps.pl conversion script, which generates an extra section in the LAMMPS data file, is needed in order to generate the info used by this fix style. References: - MacKerell et al., J. Am. Chem. Soc. 126(2004):698-699. - MacKerell et al., J. Comput. Chem. 25(2004):1400-1415. Loading
src/USER-CG-CMM/angle_sdk.cpp +2 −1 Original line number Diff line number Diff line Loading @@ -12,9 +12,10 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) Variant of the harmonic angle potential for use with the lj/sdk potential for coarse grained MD simulations. Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ #include <math.h> Loading
src/USER-COLVARS/ndx_group.cpp +2 −1 Original line number Diff line number Diff line Loading @@ -10,6 +10,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ Loading
src/USER-H5MD/dump_h5md.cpp +3 −0 Original line number Diff line number Diff line Loading @@ -9,6 +9,9 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Pierre de Buyl (KU Leuven) ------------------------------------------------------------------------- */ Loading
src/USER-OMP/fix_omp.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- OpenMP based threading support for LAMMPS Contributing author: Axel Kohlmeyer (Temple U) OpenMP based threading support for LAMMPS ------------------------------------------------------------------------- */ #include "atom.h" Loading
