From d9cfb34e9ab5c5f2d6476b22df99f66a7727d9ca Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Fri, 12 Jan 2024 21:31:11 -0800 Subject: [PATCH] Delete share/forcefield/Nicholas directory --- share/forcefield/Nicholas/force_field.def | 20 ------------------- .../Nicholas/force_field_mixing_rules.def | 17 ---------------- share/forcefield/Nicholas/pseudo_atoms.def | 18 ----------------- 3 files changed, 55 deletions(-) delete mode 100644 share/forcefield/Nicholas/force_field.def delete mode 100644 share/forcefield/Nicholas/force_field_mixing_rules.def delete mode 100644 share/forcefield/Nicholas/pseudo_atoms.def diff --git a/share/forcefield/Nicholas/force_field.def b/share/forcefield/Nicholas/force_field.def deleted file mode 100644 index 6c5c013..0000000 --- a/share/forcefield/Nicholas/force_field.def +++ /dev/null @@ -1,20 +0,0 @@ -# rules to overwrite -0 -# number of defined interactions -13 -# type type2 interaction -UNIT UNIT lennard-jones 1.0 1.0 -O O lennard-jones 29.4338257 3.062219744 -O Si lennard-jones 49.05711264 3.483346249 -Si Si lennard-jones 81.76308187 3.962387454 -CH4_sp3 O lennard-jones 115.00 3.47 -CH3_sp3 O lennard-jones 93.00 3.48 -CH2_sp3 O lennard-jones 60.50 3.58 -CH_sp3 O lennard-jones 40.00 3.92 -O_co2 O lennard-jones 84.93 2.9195 -C_co2 O lennard-jones 50.2 2.7815 -Ar O lennard-jones 107.7 3.15 -O Ow lennard-jones 91.5 3.0485 -Si Ow lennard-jones 85.6395 3.529 -# mixing rules to overwrite -0 diff --git a/share/forcefield/Nicholas/force_field_mixing_rules.def b/share/forcefield/Nicholas/force_field_mixing_rules.def deleted file mode 100644 index 3fdbdcc..0000000 --- a/share/forcefield/Nicholas/force_field_mixing_rules.def +++ /dev/null @@ -1,17 +0,0 @@ -# general rule for shifted vs truncated -shifted -# general rule tailcorrections -no -# number of defined interactions -8 -# type interaction -CH4_sp3 LENNARD_JONES 158.5 3.72 -CH3_sp3 LENNARD_JONES 108.0 3.76 -CH2_sp3 LENNARD_JONES 56.0 3.96 -CH_sp3 LENNARD_JONES 17.0 4.67 -O_co2 LENNARD_JONES 79.0 3.05 -C_co2 LENNARD_JONES 27.0 2.8 -Ar LENNARD_JONES 124.07 3.38 -Ow LENNARD_JONES 89.516 3.097 -# general mixing rule for Lennard-Jones -Lorentz-Berthelot diff --git a/share/forcefield/Nicholas/pseudo_atoms.def b/share/forcefield/Nicholas/pseudo_atoms.def deleted file mode 100644 index ce49373..0000000 --- a/share/forcefield/Nicholas/pseudo_atoms.def +++ /dev/null @@ -1,18 +0,0 @@ -#number of pseudo atoms -15 -#type print as chem oxidation mass charge polarization B-factor radii connectivity anisotropic anisotropic-type tinker-type -O yes O O 0 15.9994 -0.55 0.0 1.0 0.64 2 0 relative 0 -Oa yes O O 0 15.9994 -0.55 0.0 1.0 0.64 2 0 relative 0 -Si yes Si Si 0 28.0855 1.1 0.0 1.0 1.14 4 0 relative 0 -Al yes Si Si 0 28.0855 1.1 0.0 1.0 1.14 4 0 relative 0 -Ar yes Ar Ar 0 39.948 0.0 0.0 1.0 1.0 0 0 relative 0 -CH4_sp3 yes C C 0 16.04246 0.0 0.0 1.0 1.00 0 0 relative 0 -CH3_sp3 yes C C 0 15.03452 0.0 0.0 1.0 1.00 0 0 relative 0 -CH2_sp3 yes C C 0 14.02658 0.0 0.0 1.0 1.00 0 0 relative 0 -CH_sp3 yes C C 0 13.01864 0.0 0.0 1.0 1.00 0 0 relative 0 -C_sp3 yes C C 0 12.0 0.0 0.0 1.0 1.00 0 0 relative 0 -C_co2 yes C C 0 12.0 0.7 0.0 1.0 0.720 0 0 relative 0 -O_co2 yes O O 0 15.9994 -0.35 0.0 1.0 0.68 0 0 relative 0 -Ow yes O O 0 15.9994 0.0 0.0 1.0 0.5 4 0 relative 0 -Hw yes H H 0 1.008 0.241 0.0 1.0 1.00 1 0 relative 0 -Lw no L - 0 0.0 -0.241 0.0 1.0 1.00 1 0 relative 0