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Searched refs:HR1 (Results 1 – 25 of 195) sorted by relevance

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/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca-2/
H A Ddiala_traj_nm.xyz22 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca/
H A Ddiala_traj_nm.xyz22 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 …]
H A Dpca-comp.pdb.reference21 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
/dports/science/plumed/plumed2-2.7.2/regtest/dimred/rt-pca-osample/
H A Ddiala_traj_nm.xyz22 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt39-mpi/
H A Ddiala_traj_nm.xyz22 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/trajectories/
H A Ddiala_traj_nm.xyz22 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 …]
/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/JARZ/MAKE_ENSEMBLE/
H A Dall.gro22 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 …]
/dports/games/devilutionX/devilutionX-1.2.1/Source/
H A Ddrlg_l1.cpp26 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 …]
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/
H A D3hr1_pf9.sdf3 Coordinates from PDB:3HR1:A:999 Model:1 without hydrogens
137 3HR1
/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/
H A Dffnanonbonded.itp149 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
H A Dffnonbonded.itp206 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 …]
H A Dffbonded.itp71 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/charmm_s/
H A Dcharmm.par193 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 …]
H A DHSD.frg18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSE.frg15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSP.frg15 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSD_C.frg18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSE_C.frg15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSD_N.frg20 17 HE1 HR1 0 0 0 3 1 0.130000 0.000000
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/charmm_s/
H A Dcharmm.par193 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 …]
H A DHSD.frg18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSE.frg15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSD_C.frg18 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSE_C.frg15 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000
H A DHSP.frg15 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000

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