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/dports/science/tinker/tinker/test/
H A Dgpcr.xyz13 12 HA 21.159166 25.479021 -16.292596 1 9
15 14 HA 20.480661 24.795133 -14.026100 1 11
16 15 HA 21.877608 25.627489 -13.277040 1 11
17 16 HA 22.137456 24.175197 -14.319211 1 11
38 37 HA 21.215218 31.219504 -13.336931 1 30
39 38 HA 20.989362 29.578680 -13.981199 1 30
40 39 HA 19.212107 30.462528 -15.539275 1 31
41 40 HA 19.627792 32.138494 -15.044902 1 31
42 41 HA 17.577008 31.466029 -13.882312 1 32
43 42 HA 18.904387 31.672433 -12.688306 1 32
[all …]
/dports/science/mdynamix/md528/moldb/
H A Doctanol.mmol116 4 3 5 109.0000 148.60 # HA -CT2 -HA
122 7 6 8 109.0000 148.60 # HA -CT2 -HA
128 10 9 11 109.0000 148.60 # HA -CT2 -HA
134 13 12 14 109.0000 148.60 # HA -CT2 -HA
140 16 15 17 109.0000 148.60 # HA -CT2 -HA
146 19 18 20 109.0000 148.60 # HA -CT2 -HA
152 22 21 23 109.0000 148.60 # HA -CT2 -HA
158 25 24 26 108.4000 148.60 # HA -CT3 -HA
159 25 24 27 108.4000 148.60 # HA -CT3 -HA
160 26 24 27 108.4000 148.60 # HA -CT3 -HA
[all …]
H A Dspermin.mmol171 6 5 7 109.0000 148.60 # HA -CT2 -HA
177 9 8 10 109.0000 148.60 # HA -CT2 -HA
183 12 11 13 109.0000 148.60 # HA -CT2 -HA
195 18 17 19 109.0000 148.60 # HA -CT2 -HA
201 21 20 22 109.0000 148.60 # HA -CT2 -HA
207 24 23 25 109.0000 148.60 # HA -CT2 -HA
213 27 26 28 109.0000 148.60 # HA -CT2 -HA
225 33 32 34 109.0000 148.60 # HA -CT2 -HA
231 36 35 37 109.0000 148.60 # HA -CT2 -HA
237 39 38 40 109.0000 148.60 # HA -CT2 -HA
[all …]
H A Dlidocaine.mmol127 22 7 23 108.4000 148.60 # HA -CT3 -HA
128 22 7 24 108.4000 148.60 # HA -CT3 -HA
129 23 7 24 108.4000 148.60 # HA -CT3 -HA
133 25 8 26 108.4000 148.60 # HA -CT3 -HA
134 25 8 27 108.4000 148.60 # HA -CT3 -HA
135 26 8 27 108.4000 148.60 # HA -CT3 -HA
147 28 11 29 109.0000 148.60 # HA -CT2 -HA
156 30 13 31 109.0000 148.60 # HA -CT2 -HA
160 32 14 33 108.4000 148.60 # HA -CT3 -HA
161 32 14 34 108.4000 148.60 # HA -CT3 -HA
[all …]
H A DPutrescine.mmol69 6 5 7 109.0000 148.60 # HA -CT2 -HA
75 9 8 10 109.0000 148.60 # HA -CT2 -HA
81 12 11 13 109.0000 148.60 # HA -CT2 -HA
87 15 14 16 109.0000 148.60 # HA -CT2 -HA
100 6 5 8 9 0.000 0.816 3 #HA -CT2 -CT2 -HA
101 6 5 8 10 0.000 0.816 3 #HA -CT2 -CT2 -HA
103 7 5 8 9 0.000 0.816 3 #HA -CT2 -CT2 -HA
104 7 5 8 10 0.000 0.816 3 #HA -CT2 -CT2 -HA
109 6 5 11 12 0.000 0.816 3 #HA -CT2 -CT2 -HA
110 6 5 11 13 0.000 0.816 3 #HA -CT2 -CT2 -HA
[all …]
H A DC2H5OH.mmol35 2 1 4 110.1000 144.90 # CT2 -CT3 -HA
38 4 1 5 108.4000 148.60 # HA -CT3 -HA
39 4 1 6 108.4000 148.60 # HA -CT3 -HA
40 5 1 6 108.4000 148.60 # HA -CT3 -HA
46 7 2 8 109.0000 148.60 # HA -CT2 -HA
51 4 1 2 7 0.000 0.670 3 #HA -CT3 -CT2 -HA
52 4 1 2 8 0.000 0.670 3 #HA -CT3 -CT2 -HA
54 5 1 2 7 0.000 0.670 3 #HA -CT3 -CT2 -HA
55 5 1 2 8 0.000 0.670 3 #HA -CT3 -CT2 -HA
57 6 1 2 7 0.000 0.670 3 #HA -CT3 -CT2 -HA
[all …]
/dports/science/tinker/tinker/bench/
H A Dbench3.xyz13 12 HA 17.908795 11.910217 6.866439 1 9
15 14 HA 17.783954 9.400146 6.653885 1 11
16 15 HA 16.854973 9.555144 5.124224 1 11
17 16 HA 16.147044 10.110938 6.696057 1 11
27 26 HA 11.179345 10.997681 5.121833 1 23
29 28 HA 11.476974 11.712272 2.727054 1 25
30 29 HA 13.128606 12.292739 3.074035 1 25
31 30 HA 11.713446 13.100528 3.847420 1 25
40 39 HA 14.160822 12.568567 10.487333 1 37
41 40 HA 14.659284 11.031332 11.251378 1 37
[all …]
/dports/science/tinker/tinker/example/
H A Dcrambin.xyz13 12 HA 17.995000 13.758000 5.848000 1 9
15 14 HA 19.024000 11.659000 6.737000 1 11
16 15 HA 18.290000 10.718000 5.396000 1 11
17 16 HA 17.241000 11.481000 6.636000 1 11
27 26 HA 11.925000 10.594000 5.819000 1 23
29 28 HA 11.570000 11.067000 3.373000 1 25
30 29 HA 13.159000 11.901000 3.347000 1 25
31 30 HA 11.828000 12.539000 4.368000 1 25
40 39 HA 13.605000 12.535000 10.703000 1 37
41 40 HA 14.502000 11.224000 11.491000 1 37
[all …]
H A Dheme.xyz24 23 HA 3.287692 -3.083203 0.701185 83 22
26 25 HA 2.669740 2.882970 -1.234248 83 24
28 27 HA -3.129421 3.022293 1.304935 83 26
30 29 HA -2.814737 -3.011311 -0.590753 83 28
32 31 HA 4.813579 1.504843 -2.446110 1 30
33 32 HA 5.986911 1.141550 -1.130506 1 30
34 33 HA 4.875481 2.548399 -0.964570 1 30
36 35 HA 5.341520 -2.324444 0.298429 1 34
37 36 HA 6.204085 -0.779568 0.055766 1 34
39 38 HA 5.499366 -1.028365 -2.500983 1 37
[all …]
/dports/biology/molden/molden5.8/test/
H A Dtinker_charmm.xyz13 12 HA 18.008000 13.641000 5.765000 1 9
15 14 HA 17.940000 10.768000 5.540000 1 11
16 15 HA 18.983000 11.488000 6.531000 1 11
17 16 HA 17.391000 11.604000 6.799000 1 11
27 26 HA 11.919000 10.668000 5.811000 1 23
29 28 HA 11.950000 12.485000 4.227000 1 25
30 29 HA 13.054000 11.692000 3.362000 1 25
31 30 HA 11.560000 11.107000 3.470000 1 25
40 39 HA 13.651000 12.471000 10.670000 1 37
41 40 HA 14.442000 11.331000 11.426000 1 37
[all …]
/dports/shells/ksh93/ast-93u/src/cmd/re/
H A Dhaskell.dat3 :HA#01:E a+ xaax (1,3)
8 :HA#07:E (.?) x (0,1)(0,1)
9 :HA#08:E (.?){1} x (0,1)(0,1)
11 :HA#10:E (.?){2} x (0,1)(1,1)
12 :HA#11:E (.?)* x (0,1)(0,1)
13 :HA#12:E (.?.?) xxx (0,2)(0,2)
14 :HA#13:E (.?.?){1} xxx (0,2)(0,2)
16 :HA#15:E (.?.?){2} xxx (0,3)(2,3)
18 :HA#17:E (.?.?){3} xxx (0,3)(3,3)
19 :HA#18:E (.?.?)* xxx (0,3)(2,3)
[all …]
/dports/shells/ksh93-devel/ast-cc1bca27/src/cmd/re/
H A Dhaskell.dat3 :HA#01:E a+ xaax (1,3)
8 :HA#07:E (.?) x (0,1)(0,1)
9 :HA#08:E (.?){1} x (0,1)(0,1)
11 :HA#10:E (.?){2} x (0,1)(1,1)
12 :HA#11:E (.?)* x (0,1)(0,1)
13 :HA#12:E (.?.?) xxx (0,2)(0,2)
14 :HA#13:E (.?.?){1} xxx (0,2)(0,2)
16 :HA#15:E (.?.?){2} xxx (0,3)(2,3)
18 :HA#17:E (.?.?){3} xxx (0,3)(3,3)
19 :HA#18:E (.?.?)* xxx (0,3)(2,3)
[all …]
/dports/shells/ast-ksh/ast-ksh93v/src/cmd/re/
H A Dhaskell.dat3 :HA#01:E a+ xaax (1,3)
8 :HA#07:E (.?) x (0,1)(0,1)
9 :HA#08:E (.?){1} x (0,1)(0,1)
11 :HA#10:E (.?){2} x (0,1)(1,1)
12 :HA#11:E (.?)* x (0,1)(0,1)
13 :HA#12:E (.?.?) xxx (0,2)(0,2)
14 :HA#13:E (.?.?){1} xxx (0,2)(0,2)
16 :HA#15:E (.?.?){2} xxx (0,3)(2,3)
18 :HA#17:E (.?.?){3} xxx (0,3)(3,3)
19 :HA#18:E (.?.?)* xxx (0,3)(2,3)
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/filter_corotate/
H A Ddata.bpti2083 20 100 8 7 9 # HA CT2 HA
2089 26 100 11 10 12 # HA CT2 HA
2094 31 100 14 13 15 # HA CT2 HA
2116 53 97 29 28 30 # HA CP3 HA
2128 65 96 34 33 35 # HA CP2 HA
3864 172 0.16 3 0 0 # HA CP2 CP2 HA
3865 173 0.14 3 0 0 # HA CP2 CP3 HA
3869 177 0.2 3 0 0 # HA CT1 CT2 HA
3870 178 0.2 3 0 0 # HA CT1 CT3 HA
3877 185 0.195 3 0 0 # HA CT2 CT2 HA
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/
H A Ddeca_ala2.psf8 2 ALA 1 ALA HA HA 0.09000 1.00797 0
9 3 ALA 1 ALA HA HA 0.09000 1.00797 0
10 4 ALA 1 ALA HA HA 0.09000 1.00797 0
18 12 ALA 1 ALA HA HA 0.09000 1.00797 0
19 13 ALA 1 ALA HA HA 0.09000 1.00797 0
20 14 ALA 1 ALA HA HA 0.09000 1.00797 0
28 22 ALA 1 ALA HA HA 0.09000 1.00797 0
29 23 ALA 1 ALA HA HA 0.09000 1.00797 0
30 24 ALA 1 ALA HA HA 0.09000 1.00797 0
38 32 ALA 1 ALA HA HA 0.09000 1.00797 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/
H A Ddeca_ala2.psf8 2 ALA 1 ALA HA HA 0.09000 1.00797 0
9 3 ALA 1 ALA HA HA 0.09000 1.00797 0
10 4 ALA 1 ALA HA HA 0.09000 1.00797 0
18 12 ALA 1 ALA HA HA 0.09000 1.00797 0
19 13 ALA 1 ALA HA HA 0.09000 1.00797 0
20 14 ALA 1 ALA HA HA 0.09000 1.00797 0
28 22 ALA 1 ALA HA HA 0.09000 1.00797 0
29 23 ALA 1 ALA HA HA 0.09000 1.00797 0
30 24 ALA 1 ALA HA HA 0.09000 1.00797 0
38 32 ALA 1 ALA HA HA 0.09000 1.00797 0
[all …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/ubq/
H A Dubq.psf17 6 U 1 MET HA HB 0.100000 1.0080 0
19 8 U 1 MET HB1 HA 0.090000 1.0080 0
20 9 U 1 MET HB2 HA 0.090000 1.0080 0
22 11 U 1 MET HG1 HA 0.090000 1.0080 0
23 12 U 1 MET HG2 HA 0.090000 1.0080 0
26 15 U 1 MET HE1 HA 0.090000 1.0080 0
27 16 U 1 MET HE2 HA 0.090000 1.0080 0
28 17 U 1 MET HE3 HA 0.090000 1.0080 0
34 23 U 2 GLN HA HB 0.090000 1.0080 0
36 25 U 2 GLN HB1 HA 0.090000 1.0080 0
[all …]
/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/
H A Dadk_closed_NAMD.psf17 6 A 1 MET HA HB 0.100000 1.0080 0
19 8 A 1 MET HB1 HA 0.090000 1.0080 0
20 9 A 1 MET HB2 HA 0.090000 1.0080 0
22 11 A 1 MET HG1 HA 0.090000 1.0080 0
23 12 A 1 MET HG2 HA 0.090000 1.0080 0
26 15 A 1 MET HE1 HA 0.090000 1.0080 0
27 16 A 1 MET HE2 HA 0.090000 1.0080 0
28 17 A 1 MET HE3 HA 0.090000 1.0080 0
34 23 A 2 ARG HA HB 0.090000 1.0080 0
36 25 A 2 ARG HB1 HA 0.090000 1.0080 0
[all …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/
H A Dconf.gro4 1MeO HA 2 0.265 0.297 0.248
10 2MeO HA 8 0.265 0.297 0.656
16 3MeO HA 14 0.265 0.297 1.065
22 4MeO HA 20 0.264 0.297 1.474
28 5MeO HA 26 0.265 0.297 1.883
34 6MeO HA 32 0.265 0.297 2.292
40 7MeO HA 38 0.265 0.297 2.701
46 8MeO HA 44 0.265 0.297 3.110
52 9MeO HA 50 0.265 0.297 3.519
58 10MeO HA 56 0.264 0.297 3.928
[all …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol/atomistic/
H A Dconf.gro4 1MeO HA 2 0.265 0.297 0.248
10 2MeO HA 8 0.265 0.297 0.656
16 3MeO HA 14 0.265 0.297 1.065
22 4MeO HA 20 0.264 0.297 1.474
28 5MeO HA 26 0.265 0.297 1.883
34 6MeO HA 32 0.265 0.297 2.292
40 7MeO HA 38 0.265 0.297 2.701
46 8MeO HA 44 0.265 0.297 3.110
52 9MeO HA 50 0.265 0.297 3.519
58 10MeO HA 56 0.264 0.297 3.928
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mpi/
H A Dala12_trajectory.1.xyz12 HA -0.3857 -0.9265 1.8622
22 HA -0.4997 -0.5101 1.9864
32 HA -0.869 -0.702 2.0753
42 HA -1.1906 -0.5019 1.8354
52 HA -1.3936 -0.9179 2.075
62 HA -1.8316 -0.7528 1.9214
72 HA -1.6882 -0.7901 1.4788
82 HA -1.5514 -1.1318 1.7257
92 HA -1.2939 -1.0799 2.011
102 HA -0.9243 -0.8505 1.8286
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/secondarystructure/rt32/
H A Dala12_trajectory.xyz12 HA -0.4882 -0.386 2.2353
22 HA -0.3768 -0.8522 2.2645
32 HA -0.7869 -0.9845 2.0949
42 HA -1.0138 -0.5948 2.0009
52 HA -1.3121 -0.716 1.6866
62 HA -1.5364 -0.3792 1.5074
72 HA -1.7209 -0.703 1.2095
82 HA -1.7002 -1.0541 1.4537
92 HA -1.3288 -0.9136 1.678
102 HA -1.0121 -1.2468 1.693
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-bayesgje/
H A Dala12_trajectory.1.xyz12 HA -0.3857 -0.9265 1.8622
22 HA -0.4997 -0.5101 1.9864
32 HA -0.869 -0.702 2.0753
42 HA -1.1906 -0.5019 1.8354
52 HA -1.3936 -0.9179 2.075
62 HA -1.8316 -0.7528 1.9214
72 HA -1.6882 -0.7901 1.4788
82 HA -1.5514 -1.1318 1.7257
92 HA -1.2939 -1.0799 2.011
102 HA -0.9243 -0.8505 1.8286
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mi/
H A Dala12_trajectory.xyz12 HA -0.4882 -0.386 2.2353
22 HA -0.3768 -0.8522 2.2645
32 HA -0.7869 -0.9845 2.0949
42 HA -1.0138 -0.5948 2.0009
52 HA -1.3121 -0.716 1.6866
62 HA -1.5364 -0.3792 1.5074
72 HA -1.7209 -0.703 1.2095
82 HA -1.7002 -1.0541 1.4537
92 HA -1.3288 -0.9136 1.678
102 HA -1.0121 -1.2468 1.693
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mpi/
H A Dala12_trajectory.1.xyz12 HA -0.3857 -0.9265 1.8622
22 HA -0.4997 -0.5101 1.9864
32 HA -0.869 -0.702 2.0753
42 HA -1.1906 -0.5019 1.8354
52 HA -1.3936 -0.9179 2.075
62 HA -1.8316 -0.7528 1.9214
72 HA -1.6882 -0.7901 1.4788
82 HA -1.5514 -1.1318 1.7257
92 HA -1.2939 -1.0799 2.011
102 HA -0.9243 -0.8505 1.8286
[all …]

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