Loading doc/src/Section_commands.txt +2 −1 Original line number Diff line number Diff line Loading @@ -1212,7 +1212,8 @@ package"_Section_start.html#start_3. "nharmonic (o)"_dihedral_nharmonic.html, "quadratic (o)"_dihedral_quadratic.html, "spherical (o)"_dihedral_spherical.html, "table (o)"_dihedral_table.html :tb(c=4,ea=c) "table (o)"_dihedral_table.html "table/cut"_dihedral_table_cut.html :tb(c=4,ea=c) :line Loading doc/src/dihedral_table_cut.txt +3 −29 Original line number Diff line number Diff line Loading @@ -7,7 +7,6 @@ :line dihedral_style table/cut command :h3 dihedral_style table/cut/omp command :h3 [Syntax:] Loading Loading @@ -61,9 +60,8 @@ filename keyword :ul The cutoff dihedral style uses a tabulated dihedral interaction with a cutoff function cutoff function (TODO: add image of formula here) :c,image(Eqs/dihedral_table_cut.jpg) The cutoff specifies an prefactor to the cutoff function. While this value would ordinarily equal 1 there may be situations where the value should change. Loading Loading @@ -190,41 +188,17 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed in "Section_accelerate"_Section_accelerate.html of the manual. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section_accelerate"_Section_accelerate.html of the manual for more instructions on how to use the accelerated styles effectively. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the USER-MISC package. See the "Making LAMMPS"_Section_start.html#2_3 USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. [Related commands:] "dihedral_coeff"_dihedral_coeff.html "dihedral_coeff"_dihedral_coeff.html, "dihedral_style table"_dihedral_table.html [Default:] none :line :link(dihedralcut-Salerno) [(Salerno)] Salerno, Bernstein, J Chem Theory Comput, --, ---- (2018). doc/src/dihedrals.txt +1 −0 Original line number Diff line number Diff line Loading @@ -19,6 +19,7 @@ Dihedral Styles :h1 dihedral_quadratic dihedral_spherical dihedral_table dihedral_table_cut dihedral_zero dihedral_charmm dihedral_class2 Loading doc/src/lammps.book +1 −0 Original line number Diff line number Diff line Loading @@ -582,6 +582,7 @@ dihedral_opls.html dihedral_quadratic.html dihedral_spherical.html dihedral_table.html dihedral_table_cut.html dihedral_zero.html lammps_commands_improper.html Loading Loading
doc/src/Section_commands.txt +2 −1 Original line number Diff line number Diff line Loading @@ -1212,7 +1212,8 @@ package"_Section_start.html#start_3. "nharmonic (o)"_dihedral_nharmonic.html, "quadratic (o)"_dihedral_quadratic.html, "spherical (o)"_dihedral_spherical.html, "table (o)"_dihedral_table.html :tb(c=4,ea=c) "table (o)"_dihedral_table.html "table/cut"_dihedral_table_cut.html :tb(c=4,ea=c) :line Loading
doc/src/dihedral_table_cut.txt +3 −29 Original line number Diff line number Diff line Loading @@ -7,7 +7,6 @@ :line dihedral_style table/cut command :h3 dihedral_style table/cut/omp command :h3 [Syntax:] Loading Loading @@ -61,9 +60,8 @@ filename keyword :ul The cutoff dihedral style uses a tabulated dihedral interaction with a cutoff function cutoff function (TODO: add image of formula here) :c,image(Eqs/dihedral_table_cut.jpg) The cutoff specifies an prefactor to the cutoff function. While this value would ordinarily equal 1 there may be situations where the value should change. Loading Loading @@ -190,41 +188,17 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed in "Section_accelerate"_Section_accelerate.html of the manual. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section_accelerate"_Section_accelerate.html of the manual for more instructions on how to use the accelerated styles effectively. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the USER-MISC package. See the "Making LAMMPS"_Section_start.html#2_3 USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. [Related commands:] "dihedral_coeff"_dihedral_coeff.html "dihedral_coeff"_dihedral_coeff.html, "dihedral_style table"_dihedral_table.html [Default:] none :line :link(dihedralcut-Salerno) [(Salerno)] Salerno, Bernstein, J Chem Theory Comput, --, ---- (2018).
doc/src/dihedrals.txt +1 −0 Original line number Diff line number Diff line Loading @@ -19,6 +19,7 @@ Dihedral Styles :h1 dihedral_quadratic dihedral_spherical dihedral_table dihedral_table_cut dihedral_zero dihedral_charmm dihedral_class2 Loading
doc/src/lammps.book +1 −0 Original line number Diff line number Diff line Loading @@ -582,6 +582,7 @@ dihedral_opls.html dihedral_quadratic.html dihedral_spherical.html dihedral_table.html dihedral_table_cut.html dihedral_zero.html lammps_commands_improper.html Loading
