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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/libraryps/development_psps/
H A DFe11 …XC Ecut Monkhorst-Pack Energy a(Angstroms) b(Angstroms) c(Angstroms)
20 …XC Ecut Monkhorst-Pack Energy a(Angstroms) b(Angstroms) c(Angstroms…
34 …XC Ecut Monkhorst-Pack Energy a(Angstroms) b(Angstroms) c(Angstroms…
46 Comment: XC Ecut/Basis Energy Re(Angstroms) w(cm-1) De(eV)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/libraryps/development_psps/
H A DFe11 …XC Ecut Monkhorst-Pack Energy a(Angstroms) b(Angstroms) c(Angstroms)
20 …XC Ecut Monkhorst-Pack Energy a(Angstroms) b(Angstroms) c(Angstroms…
34 …XC Ecut Monkhorst-Pack Energy a(Angstroms) b(Angstroms) c(Angstroms…
46 Comment: XC Ecut/Basis Energy Re(Angstroms) w(cm-1) De(eV)
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002/
H A DSi_BOP_EDIP.params24 # a = 3.1213820; /* Angstroms...this is the 2-body interaction cutoff, which is also used for the…
26 # B = 1.5075463; /* Angstroms */
28 # sig = 0.5774108; /* Angstroms */
30 # gam = 1.1247945; /* Angstroms */
31 # b = 3.1213820; /* Angstroms */
32 # c = 2.5609104; /* Angstroms */
/dports/science/xcrysden/xcrysden-1.6.2/examples/GAUSSIAN_files/
H A Dbenzene.g98_out145 Center Atomic Atomic Coordinates (Angstroms)
199 Center Atomic Atomic Coordinates (Angstroms)
219 Center Atomic Atomic Coordinates (Angstroms)
264 Center Atomic Atomic Coordinates (Angstroms)
284 Center Atomic Atomic Coordinates (Angstroms)
328 Center Atomic Atomic Coordinates (Angstroms)
347 Center Atomic Atomic Coordinates (Angstroms)
391 Center Atomic Atomic Coordinates (Angstroms)
409 Center Atomic Atomic Coordinates (Angstroms)
451 Center Atomic Atomic Coordinates (Angstroms)
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001/
H A DGe_BOP_EDIP.params24 # a = 3.545981721; /* Angstroms...this is the 2-body interaction cutoff, which is also used for t…
26 # B = 1.616663707; /* Angstroms */
28 # sig = 0.526748343; /* Angstroms */
30 # gam = 1.499726187; /* Angstroms */
31 # b = 3.545981721; /* Angstroms */
32 # c = 2.585917946; /* Angstroms */
/dports/science/lammps/lammps-stable_29Sep2021/potentials/
H A DInP.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
H A DSiO.1997.vashishta6 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
7 # lambda1, lambda4, rc, r0, gamma = Angstroms;
8 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
H A DSiO.1994.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
H A DSiC.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
H A DSiO.1990.vashishta10 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
11 # lambda1, lambda4, rc, r0, gamma = Angstroms;
12 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/lammps/lammps-stable_29Sep2021/examples/vashishta/
H A DInP.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
H A DSiO.1990.vashishta10 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
11 # lambda1, lambda4, rc, r0, gamma = Angstroms;
12 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/lammps/lammps-stable_29Sep2021/examples/threebody/
H A DInP.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000/
H A DSiO.1994.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000/
H A DInP.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000/
H A DSiO.1997.vashishta6 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
7 # lambda1, lambda4, rc, r0, gamma = Angstroms;
8 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000/
H A DSiC.vashishta7 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
8 # lambda1, lambda4, rc, r0, gamma = Angstroms;
9 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000/
H A DSiO.1990.vashishta10 # H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
11 # lambda1, lambda4, rc, r0, gamma = Angstroms;
12 # D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000/
H A DFeC_Henriksson_2013.tersoff.zbl20 … A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms; Z_i,Z_j=electron charge; ZBLc…
21 # ZBLexpscale = 1/Angstroms
/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/algo/cobalt/unit_test/data/
H A Dmsa1.fa11 …Angstroms Resolution >gi|157879564|pdb|1OVA|B Chain B, Crystal Structure Of Uncleaved Ovalbumin At…
/dports/devel/py-cclib/cclib-1.7.1/data/QChem/basicQChem5.1/
H A Dwater_ir_anharm.out128 Standard Nuclear Orientation (Angstroms)
146 Distance Matrix (Angstroms)
370 Distance Matrix (Angstroms)
467 Distance Matrix (Angstroms)
564 Distance Matrix (Angstroms)
661 Distance Matrix (Angstroms)
758 Distance Matrix (Angstroms)
856 Distance Matrix (Angstroms)
954 Distance Matrix (Angstroms)
1052 Distance Matrix (Angstroms)
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000/
H A DFe_Byggmastar.tersoff.zbl6 # A, B = eV; lambda1, lambda2, lambda3 = 1/Angstroms; R, D = Angstroms
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/UHBD/
H A Dnuc.3-4.inp21 grid 1.00 ! using a grid spacing of 1.0 Angstroms
43 grid 1.00 ! using a grid spacing of 1.0 Angstroms
65 grid 1.00 ! using a grid spacing of 1.0 Angstroms
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004/
H A DSr.params7 # Row 1: `rcut' cutoff value in Angstroms
9 # Row 3: Morse `C' value in 1/Angstroms
10 # Row 4: Morse `Rzero' value in Angstroms
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004/
H A DAg.params7 # Row 1: `rcut' cutoff value in Angstroms
9 # Row 3: Morse `C' value in 1/Angstroms
10 # Row 4: Morse `Rzero' value in Angstroms

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