/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca-2/ |
H A D | diala_traj_nm.xyz | 22 HR1 0.33 0.154 0.175 46 HR1 0.33 0.154 0.175 70 HR1 0.219 0.228 0.278 94 HR1 0.34 0.04 0.258 118 HR1 0.266 0.236 0.228 142 HR1 0.343 0.111 0.236 166 HR1 0.342 0.107 0.229 190 HR1 0.338 0.136 0.185 238 HR1 0.235 0.098 0.37 334 HR1 0.34 0.058 0.276 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca/ |
H A D | diala_traj_nm.xyz | 22 HR1 0.33 0.154 0.175 46 HR1 0.33 0.154 0.175 70 HR1 0.219 0.228 0.278 94 HR1 0.34 0.04 0.258 118 HR1 0.266 0.236 0.228 142 HR1 0.343 0.111 0.236 166 HR1 0.342 0.107 0.229 190 HR1 0.338 0.136 0.185 238 HR1 0.235 0.098 0.37 334 HR1 0.34 0.058 0.276 [all …]
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H A D | pca-comp.pdb.reference | 21 ATOM 20 HR1 ALA 1 2.964 1.128 1.574 1.00 1.00 45 ATOM 20 HR1 ALA 1 -0.662 0.700 0.477 1.00 1.00 69 ATOM 20 HR1 ALA 1 2.278 -3.179 -1.474 1.00 1.00
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/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca-osample/ |
H A D | diala_traj_nm.xyz | 22 HR1 0.33 0.154 0.175 46 HR1 0.33 0.154 0.175 70 HR1 0.219 0.228 0.278 94 HR1 0.34 0.04 0.258 118 HR1 0.266 0.236 0.228 142 HR1 0.343 0.111 0.236 166 HR1 0.342 0.107 0.229 190 HR1 0.338 0.136 0.185 238 HR1 0.235 0.098 0.37 334 HR1 0.34 0.058 0.276 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt39-mpi/ |
H A D | diala_traj_nm.xyz | 22 HR1 0.33 0.154 0.175 46 HR1 0.219 0.228 0.278 70 HR1 0.34 0.04 0.258 94 HR1 0.266 0.236 0.228 118 HR1 0.343 0.111 0.236 142 HR1 0.342 0.107 0.229 166 HR1 0.338 0.136 0.185 190 HR1 0.279 0.076 0.359 214 HR1 0.235 0.098 0.37 310 HR1 0.34 0.058 0.276 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/trajectories/ |
H A D | diala_traj_nm.xyz | 22 HR1 0.33 0.154 0.175 46 HR1 0.219 0.228 0.278 70 HR1 0.34 0.04 0.258 94 HR1 0.266 0.236 0.228 118 HR1 0.343 0.111 0.236 142 HR1 0.342 0.107 0.229 166 HR1 0.338 0.136 0.185 190 HR1 0.279 0.076 0.359 214 HR1 0.235 0.098 0.37 310 HR1 0.34 0.058 0.276 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/JARZ/MAKE_ENSEMBLE/ |
H A D | all.gro | 22 1ALAD HR1 20 0.344 0.106 0.167 47 1ALAD HR1 20 0.353 0.121 0.151 72 1ALAD HR1 20 0.341 0.127 0.131 97 1ALAD HR1 20 0.341 0.074 0.214 122 1ALAD HR1 20 0.257 0.111 0.319 147 1ALAD HR1 20 0.192 0.180 0.297 172 1ALAD HR1 20 0.309 0.195 0.146 197 1ALAD HR1 20 0.296 0.040 0.232 222 1ALAD HR1 20 0.328 0.160 0.145 247 1ALAD HR1 20 0.359 0.112 0.147 [all …]
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/dports/games/devilutionX/devilutionX-1.2.1/Source/ |
H A D | drlg_l1.cpp | 26 int HR1; variable 1451 HR1 = 0; in L5firstRoom() 1460 if (HR1 + HR3 <= 1) in L5firstRoom() 1462 if (HR1) in L5firstRoom() 1483 if (HR1) in L5firstRoom() 2069 if (HR1) in L5FillChambers() 2073 if (HR1 && !HR3) in L5FillChambers() 2075 if (!HR1 && HR3) in L5FillChambers() 2077 if (HR1 && HR3) in L5FillChambers() 2079 if (!HR1 && !HR3) in L5FillChambers() [all …]
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/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/ |
H A D | 3hr1_pf9.sdf | 3 Coordinates from PDB:3HR1:A:999 Model:1 without hydrogens 137 3HR1
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/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/ |
H A D | ffnanonbonded.itp | 149 CN7 HR1 1 0.249451641079 0.0897368027066 232 CN7B HR1 1 0.249451641079 0.0897368027066 314 CN7C HR1 1 0.249451641079 0.0897368027066 395 CN7D HR1 1 0.249451641079 0.0897368027066 475 CN8 HR1 1 0.249451641079 0.0897368027066 554 CN8B HR1 1 0.249451641079 0.0897368027066 632 CN9 HR1 1 0.249451641079 0.0897368027066 709 CN6 HR1 1 0.249451641079 0.0897368027066 785 CN7E HR1 1 0.249451641079 0.0897368027066
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H A D | ffnonbonded.itp | 206 CP1 HR1 1 0.249451641079 0.0897368027066 324 CP2 HR1 1 0.249451641079 0.0897368027066 441 CP3 HR1 1 0.249451641079 0.0897368027066 557 CPT HR1 1 0.249451641079 0.26921040812 672 CT1 HR1 1 0.249451641079 0.0897368027066 1011 CT HR1 1 0.249451641079 0.0897368027066 1449 HP HR1 1 0.20118274853 0.155428701597 1556 N HR1 1 0.244997147489 0.00897368027066 1662 NH1 HR1 1 0.218270185945 0.401315181871 1767 O HR1 1 0.204906705172 0.310857403193 [all …]
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H A D | ffbonded.itp | 71 HR1 CPH1 1 0.1083 313800.0 72 HR1 CPH2 1 0.109 284512.0 939 HR1 CPH1 CPH1 CT2 9 180.00 4.184 2 940 HR1 CPH1 CPH1 CT3 9 180.00 4.184 2 941 HR1 CPH1 CPH1 HR1 9 180.00 4.184 2 942 HR1 CPH1 NR3 CPH2 9 180.00 10.46 2 943 HR1 CPH1 NR3 H 9 180.00 12.552 2 945 HR1 CPH2 NR1 H 9 180.00 4.184 2 1032 NR3 CPH1 CPH1 HR1 9 180.00 10.46 2 1308 HR1 NR1 NR2 CPH2 2 0.0000 4.184 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/charmm_s/ |
H A D | charmm.par | 193 HR1 -CPH1 0.10830 3.13800E+05 194 HR1 -CPH2 0.10900 2.84512E+05 837 HR1 -CPH1 -CPH1 -CT2 3.14159 4.18400E+00 2 838 HR1 -CPH1 -CPH1 -CT3 3.14159 4.18400E+00 2 839 HR1 -CPH1 -CPH1 -HR1 3.14159 4.18400E+00 2 840 HR1 -CPH1 -NR3 -CPH2 3.14159 1.04600E+01 2 841 HR1 -CPH1 -NR3 -H 3.14159 1.25520E+01 2 842 HR1 -CPH2 -NR1 -CPH1 3.14159 1.25520E+01 2 843 HR1 -CPH2 -NR1 -H 3.14159 4.18400E+00 2 1060 HR1 -NR1 -NR2 -CPH2 0.00000 4.18400E+00 [all …]
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H A D | HSD.frg | 18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSE.frg | 15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSP.frg | 15 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSD_C.frg | 18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSE_C.frg | 15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSD_N.frg | 20 17 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/charmm_s/ |
H A D | charmm.par | 193 HR1 -CPH1 0.10830 3.13800E+05 194 HR1 -CPH2 0.10900 2.84512E+05 837 HR1 -CPH1 -CPH1 -CT2 3.14159 4.18400E+00 2 838 HR1 -CPH1 -CPH1 -CT3 3.14159 4.18400E+00 2 839 HR1 -CPH1 -CPH1 -HR1 3.14159 4.18400E+00 2 840 HR1 -CPH1 -NR3 -CPH2 3.14159 1.04600E+01 2 841 HR1 -CPH1 -NR3 -H 3.14159 1.25520E+01 2 842 HR1 -CPH2 -NR1 -CPH1 3.14159 1.25520E+01 2 843 HR1 -CPH2 -NR1 -H 3.14159 4.18400E+00 2 1060 HR1 -NR1 -NR2 -CPH2 0.00000 4.18400E+00 [all …]
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H A D | HSD.frg | 18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSE.frg | 15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSD_C.frg | 18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSE_C.frg | 15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
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H A D | HSP.frg | 15 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000
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