/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca-2/ |
H A D | diala_traj_nm.xyz | 23 HR2 0.221 0.254 0.283 47 HR2 0.221 0.254 0.283 71 HR2 0.256 0.075 0.364 95 HR2 0.288 0.201 0.221 119 HR2 0.201 0.153 0.366 143 HR2 0.215 0.222 0.298 167 HR2 0.215 0.24 0.259 191 HR2 0.239 0.201 0.328 215 HR2 0.338 0.143 0.202 239 HR2 0.344 0.092 0.235 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca/ |
H A D | diala_traj_nm.xyz | 23 HR2 0.221 0.254 0.283 47 HR2 0.221 0.254 0.283 71 HR2 0.256 0.075 0.364 95 HR2 0.288 0.201 0.221 119 HR2 0.201 0.153 0.366 143 HR2 0.215 0.222 0.298 167 HR2 0.215 0.24 0.259 191 HR2 0.239 0.201 0.328 215 HR2 0.338 0.143 0.202 239 HR2 0.344 0.092 0.235 [all …]
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H A D | pca-comp.pdb.reference | 22 ATOM 21 HR2 ALA 1 2.843 1.185 1.726 1.00 1.00 46 ATOM 21 HR2 ALA 1 -0.547 0.209 0.491 1.00 1.00 70 ATOM 21 HR2 ALA 1 0.240 3.803 -2.326 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 | 23 HR2 0.221 0.254 0.283 47 HR2 0.221 0.254 0.283 71 HR2 0.256 0.075 0.364 95 HR2 0.288 0.201 0.221 119 HR2 0.201 0.153 0.366 143 HR2 0.215 0.222 0.298 167 HR2 0.215 0.24 0.259 191 HR2 0.239 0.201 0.328 215 HR2 0.338 0.143 0.202 239 HR2 0.344 0.092 0.235 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt39-mpi/ |
H A D | diala_traj_nm.xyz | 23 HR2 0.221 0.254 0.283 47 HR2 0.256 0.075 0.364 71 HR2 0.288 0.201 0.221 95 HR2 0.201 0.153 0.366 119 HR2 0.215 0.222 0.298 143 HR2 0.215 0.24 0.259 167 HR2 0.239 0.201 0.328 191 HR2 0.338 0.143 0.202 215 HR2 0.344 0.092 0.235 239 HR2 0.343 0.115 0.234 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/trajectories/ |
H A D | diala_traj_nm.xyz | 23 HR2 0.221 0.254 0.283 47 HR2 0.256 0.075 0.364 71 HR2 0.288 0.201 0.221 95 HR2 0.201 0.153 0.366 119 HR2 0.215 0.222 0.298 143 HR2 0.215 0.24 0.259 167 HR2 0.239 0.201 0.328 191 HR2 0.338 0.143 0.202 215 HR2 0.344 0.092 0.235 239 HR2 0.343 0.115 0.234 [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 | 23 1ALAD HR2 21 0.229 0.241 0.198 48 1ALAD HR2 21 0.226 0.241 0.187 73 1ALAD HR2 21 0.239 0.241 0.224 98 1ALAD HR2 21 0.284 0.232 0.151 123 1ALAD HR2 21 0.333 0.121 0.150 148 1ALAD HR2 21 0.292 0.056 0.286 173 1ALAD HR2 21 0.231 0.158 0.303 198 1ALAD HR2 21 0.280 0.202 0.151 223 1ALAD HR2 21 0.211 0.238 0.250 248 1ALAD HR2 21 0.237 0.229 0.214 [all …]
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H A D | c7eq.gro | 23 1ALAD HR2 21 0.229 0.241 0.198
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/dports/science/lammps/lammps-stable_29Sep2021/lib/mesont/ |
H A D | Spline1.f90 | 46 real(c_double) :: H6, H26, HL, HR, HL2, HR2 local 53 HR2 = HR * HR 55 … S1 = ( ( Mi * HL2 - Mi_1 * HR2 ) / 2.0d+00 + Yi - Yi_1 ) / Hi_1 - H6 * ( Mi - Mi_1 ) 130 real(c_double) :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH local 139 HR2 = HR * HR 152 real(c_double) :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH local 161 HR2 = HR * HR 165 … S1 = ( ( M(i) * HL2 - M(j) * HR2 ) / 2.0d+00 + F(i) - F(j) ) / H - H6 * ( M(i) - M(j) ) 174 real(c_double) :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH local 183 HR2 = HR * HR [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/tools/mesont/TMDPotGen/ |
H A D | Spline1.f90 | 31 real*8 :: H6, H26, HL, HR, HL2, HR2 local 38 HR2 = HR * HR 40 … S1 = ( ( Mi * HL2 - Mi_1 * HR2 ) / 2.0d+00 + Yi - Yi_1 ) / Hi_1 - H6 * ( Mi - Mi_1 ) 115 real*8 :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH local 124 HR2 = HR * HR 137 real*8 :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH local 146 HR2 = HR * HR 150 … S1 = ( ( M(i) * HL2 - M(j) * HR2 ) / 2.0d+00 + F(i) - F(j) ) / H - H6 * ( M(i) - M(j) ) 159 real*8 :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH local 168 HR2 = HR * HR [all …]
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/dports/games/devilutionX/devilutionX-1.2.1/Source/ |
H A D | drlg_l1.cpp | 28 int HR2; variable 1450 HR2 = 0; in L5firstRoom() 1457 HR2 = random_(0, 2); in L5firstRoom() 1461 HR2 = 1; in L5firstRoom() 1467 if (HR2) in L5firstRoom() 1485 if (HR2) in L5firstRoom() 2072 if (HR2) { in L5FillChambers() 2085 if (HR1 && HR2) in L5FillChambers() 2087 if (HR2 && HR3) in L5FillChambers() 2089 if (HR1 && !HR2 && HR3) in L5FillChambers() [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/ |
H A D | ffnonbonded.itp | 207 CP1 HR2 1 0.231633666716 0.0897368027066 325 CP2 HR2 1 0.231633666716 0.0897368027066 442 CP3 HR2 1 0.231633666716 0.0897368027066 558 CPT HR2 1 0.231633666716 0.26921040812 673 CT1 HR2 1 0.231633666716 0.0897368027066 1012 CT HR2 1 0.231633666716 0.0897368027066 1450 HP HR2 1 0.183364774168 0.155428701597 1768 O HR2 1 0.18708873081 0.310857403193 1872 OB HR2 1 0.18708873081 0.310857403193 1975 OCA HR2 1 0.18708873081 0.310857403193 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/charmm_s/ |
H A D | HSP.frg | 13 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000
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H A D | HSP_C.frg | 13 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000
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H A D | HSP_N.frg | 15 12 HE1 HR2 0 0 0 2 1 0.180000 0.000000
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/charmm_s/ |
H A D | HSP.frg | 13 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000
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H A D | HSP_C.frg | 13 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000
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H A D | HSP_N.frg | 15 12 HE1 HR2 0 0 0 2 1 0.180000 0.000000
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/marvel-2/PCA-isocommittor/ |
H A D | start.gro | 23 1ALAD HR2 21 -0.620 0.356 0.856 -0.7803 1.2050 -0.3380
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-2/FREE_DYNAMICS/ |
H A D | confout.gro | 23 1ALAD HR2 21 -0.634 0.238 0.826 -1.9981 1.7007 2.4979
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-4/ |
H A D | conf.gro | 23 1ALAD HR2 21 -0.620 0.356 0.856 -0.7803 1.2050 -0.3380
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/STEER_ALONG_A_PATH/ |
H A D | c7eq.gro | 23 1ALAD HR2 21 0.229 0.241 0.198
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H A D | start.gro | 23 1ALAD HR2 21 -0.620 0.356 0.856 -0.7803 1.2050 -0.3380
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/TARGETED/ |
H A D | c7eq.gro | 23 1ALAD HR2 21 0.229 0.241 0.198
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/SIMPLE_STEER/ |
H A D | c7eq.gro | 23 1ALAD HR2 21 0.229 0.241 0.198
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