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/dports/science/plumed/plumed2-2.7.2/regtest/pamm/rt-pamm-periodic/
H A DM1d_open.xyz23 HD1 20.400000 43.660000 28.840000
37 HD1 20.980000 39.159996 36.119999
63 HD1 17.139999 32.180000 33.139999
85 HD1 20.820000 38.340000 25.680000
128 1HD1 18.200001 30.200001 26.080000
129 2HD1 18.540001 28.420000 25.959997
130 3HD1 17.400000 28.959999 27.179998
151 HD1 26.639997 34.880001 26.279999
171 HD1 28.039999 30.120001 32.220001
194 1HD1 22.239998 25.779999 31.500000
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/gromos53a5.ff/
H A Daminoacids.vsd24 CD1 HD1 0.109
35 CG CD1 HD1 120.0
37 HD1 CD1 CE1 120.0
53 CD1 HD1 0.109
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
89 CD1 HD1 0.109
111 HD1 CD1 NE1 126.0
129 ND1 HD1 0.100
135 CG ND1 HD1 126.0
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/gromos53a6.ff/
H A Daminoacids.vsd24 CD1 HD1 0.109
35 CG CD1 HD1 120.0
37 HD1 CD1 CE1 120.0
53 CD1 HD1 0.109
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
89 CD1 HD1 0.109
111 HD1 CD1 NE1 126.0
129 ND1 HD1 0.100
135 CG ND1 HD1 126.0
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/gromos45a3.ff/
H A Daminoacids.vsd24 CD1 HD1 0.109
35 CG CD1 HD1 120.0
37 HD1 CD1 CE1 120.0
53 CD1 HD1 0.109
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
89 CD1 HD1 0.109
111 HD1 CD1 NE1 126.0
129 ND1 HD1 0.100
135 CG ND1 HD1 126.0
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/gromos54a7.ff/
H A Daminoacids.vsd24 CD1 HD1 0.109
35 CG CD1 HD1 120.0
37 HD1 CD1 CE1 120.0
53 CD1 HD1 0.109
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
89 CD1 HD1 0.109
111 HD1 CD1 NE1 126.0
129 ND1 HD1 0.100
135 CG ND1 HD1 126.0
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/gromos43a1.ff/
H A Daminoacids.vsd24 CD1 HD1 0.109
35 CG CD1 HD1 120.0
37 HD1 CD1 CE1 120.0
53 CD1 HD1 0.109
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
89 CD1 HD1 0.109
111 HD1 CD1 NE1 126.0
129 ND1 HD1 0.100
135 CG ND1 HD1 126.0
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/gromos43a2.ff/
H A Daminoacids.vsd24 CD1 HD1 0.109
35 CG CD1 HD1 120.0
37 HD1 CD1 CE1 120.0
53 CD1 HD1 0.109
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
89 CD1 HD1 0.109
111 HD1 CD1 NE1 126.0
129 ND1 HD1 0.100
135 CG ND1 HD1 126.0
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/maze/traj/
H A Dtrajectory.gro50 1 HD1 48 3.458 2.679 3.482
64 1 HD1 62 3.541 2.762 4.363
137 1 HD1 135 4.309 2.614 4.325
164 1 HD1 162 4.677 2.452 3.650
233 1 HD1 231 4.517 4.077 4.442
276 1 HD1 274 4.679 4.516 5.031
301 1 HD1 299 3.703 4.574 5.087
315 1 HD1 313 4.199 4.230 4.546
338 1 HD1 336 4.081 5.195 4.144
406 1 HD1 404 3.297 4.928 3.801
[all …]
/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/others/isdb-1/charmm36-eef1sb.ff/
H A Dmerged.vsd56 CD1 HD1 0.108
67 CG CD1 HD1 120.0
69 HD1 CD1 CE1 120.0
85 CD1 HD1 0.108
97 CG CD1 HD1 120.0
99 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
161 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
83 CD1 HD1 0.108
95 CG CD1 HD1 120.0
97 HD1 CD1 CE1 120.0
119 CD1 HD1 0.108
140 CG CD1 HD1 124.6
141 HD1 CD1 NE1 125.7
159 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/
H A Daminoacids.vsd54 CD1 HD1 0.108
65 CG CD1 HD1 120.0
67 HD1 CD1 CE1 120.0
84 CD1 HD1 0.108
96 CG CD1 HD1 120.0
98 HD1 CD1 CE1 120.0
121 CD1 HD1 0.108
142 CG CD1 HD1 124.6
143 HD1 CD1 NE1 125.7
162 ND1 HD1 0.101
[all …]
/dports/science/tinker/tinker/test/
H A Difabp.key1924 restrain-distance 666 1732 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1925 restrain-distance 666 1733 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1926 restrain-distance 666 1734 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1927 restrain-distance 667 1732 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1928 restrain-distance 667 1733 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1929 restrain-distance 667 1734 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1930 restrain-distance 668 1732 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1931 restrain-distance 668 1733 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
1932 restrain-distance 668 1734 0.111 1.86 8.53 [ 40 +HD1 108 +HD1]
13285 restrain-distance 84 666 0.333 1.86 9.30 [ 6 HD1 40 +HD1]
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-cs2backbone/data/
H A Dcamshift.db85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
[all …]
/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/others/isdb-1/m_and_m/data/
H A Dcamshift.db85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-cs2backbone-mi/data/
H A Dcamshift.db85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-cs2backbone-mpi/data/
H A Dcamshift.db85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
[all …]
/dports/science/gromacs/gromacs-2021.4/share/top/oplsaa.ff/
H A Daminoacids.vsd59 CD1 HD1 0.108
70 CG CD1 HD1 120.0
72 HD1 CD1 CE1 120.0
88 CD1 HD1 0.108
100 CG CD1 HD1 120.0
102 HD1 CD1 CE1 120.0
124 CD1 HD1 0.108
145 CG CD1 HD1 124.6
146 HD1 CD1 NE1 125.7
164 ND1 HD1 0.101
[all …]
/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-3/
H A Dtrajectory-short.xyz40 HD1 24.400000 32.520000 30.980000
78 HD1 25.559999 32.599998 23.180000
149 HD1 27.840000 38.740002 21.820000
183 HD1 24.740000 31.299999 19.719999
298 HD1 24.400000 32.520000 30.980000
336 HD1 25.559999 32.599998 23.180000
407 HD1 27.840000 38.740002 21.820000
441 HD1 24.740000 31.299999 19.719999
556 HD1 21.208000 28.153999 28.528000
594 HD1 30.868000 33.514999 27.399000
[all …]
/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/marvel-1/
H A Dtrajectory-short.xyz40 HD1 24.400000 32.520000 30.980000
78 HD1 25.559999 32.599998 23.180000
149 HD1 27.840000 38.740002 21.820000
183 HD1 24.740000 31.299999 19.719999
298 HD1 21.208000 28.153999 28.528000
336 HD1 30.868000 33.514999 27.399000
407 HD1 31.804001 40.556999 21.506001
441 HD1 24.132999 30.648001 27.816000
556 HD1 21.816999 28.902000 28.653000
594 HD1 29.666000 34.762001 28.073000
[all …]

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