Hugging Face's logo

Datasets:
pnovelli
/
encoderops

Modalities:
Image
Formats:
imagefolder
Size:
< 1K
Libraries:
Datasets
Dataset card Data Studio Files
xet
Community
1
pnovelli commited on
Commit
5913729
·
verified ·
1 Parent(s): 1609c60

Delete G2

Browse files
Files changed (18) hide show
  1. G2/data/NVT.mdp +0 -70
  2. G2/data/com.ndx +0 -0
  3. G2/data/conf_template.pdb +0 -41
  4. G2/data/md.tpr +0 -3
  5. G2/data/no_water.gro +0 -214
  6. G2/data/plumed.dat +0 -19
  7. G2/data/topol.top +0 -0
  8. G2/data/u.gro +0 -0
  9. G2/traj/traj_com_0.trr +0 -3
  10. G2/traj/traj_com_1.trr +0 -3
  11. G2/traj/traj_com_2.trr +0 -3
  12. G2/traj/traj_com_3.trr +0 -3
  13. G2/traj/traj_com_4.trr +0 -3
  14. G2/traj/traj_com_5.trr +0 -3
  15. G2/traj/traj_com_6.trr +0 -3
  16. G2/traj/traj_com_7.trr +0 -3
  17. G2/traj/traj_com_8.trr +0 -3
  18. G2/traj/traj_com_9.trr +0 -3
G2/data/NVT.mdp DELETED
@@ -1,70 +0,0 @@
1
- define =
2
-
3
- ; Integrator stuff
4
- integrator = md ; steep or md
5
- dt = 0.002
6
- nsteps = 250000000 ; -1 no maximum
7
- init-step = 0 ;
8
- continuation = no
9
-
10
- ; neighbour search
11
- cutoff-scheme = verlet ; the other is bad
12
- nst-list = 10 ;frequency of update of neighbours, with verlet-buf-tol its a minimum
13
- verlet-buffer-tolerance = 0.005 ; kj/mol/ps might need to put -1.
14
- ns-type = grid
15
-
16
-
17
- ; Pbc
18
- pbc = xyz ; xyz or xy
19
-
20
- ; Vdw
21
- rvdw = 1.0
22
- vdwtype = cut-off ; PME or User to look for table /user
23
- DispCorr = EnerPres ; corrections to energy and pressure or No
24
-
25
- ;Electrostatic
26
- coulombtype = PME ; User if look for table
27
- rcoulomb = 1.0
28
- pme-order = 4
29
- fourierspacing = 0.1
30
- ewald-rtol = 1.e-5 ; splitting between real and reciprocal
31
- ewald-geometry = 3d ; 3d or 3dc
32
-
33
- IMD-group = non-Water
34
-
35
- ; T and P
36
- tcoupl = v-rescale ; none, nose-hoover, v-rescale
37
- nsttcouple = 10 ; 10 if not used
38
- tc-grps = OCB MOL Water_and_ions
39
- tau-t = 0.1 0.1 0.1 ; ps
40
- ref-t = 300 300 300 ; K
41
- pcoupl = no ;
42
- pcoupltype = isotropic ;
43
- compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1
44
- refcoord-scaling = com
45
- tau-p = 5.0 ; ps
46
- ref-p = 1.0 ; bar
47
-
48
- ; Constraints
49
- constraints = all-bonds ; constraints distances
50
- constraint-algorithm = LINCS ; or SHAKE
51
- lincs_iter = 1
52
- lincs_order = 4
53
-
54
- ;Generate velocities
55
- gen_vel = yes ; assign velocities from Maxwell distribution
56
- gen_temp = 300 ; temperature for Maxwell distribution
57
- gen_seed = -1 ; generate a random seed
58
-
59
-
60
- ; OUTPUT
61
- ; Output control
62
- nstenergy = 1000 ; save energies
63
- nstlog = 1000 ; update log file every
64
- nstxout = 500 ; save coordinates every 1.0 ps
65
- ; nstxout-compressed replaces nstxtcout
66
-
67
- ; COM removal . There are more options like removing from groups or the frequency
68
- comm-mode = linear ; linear, angular (removes linear and angular motion) or none
69
- nstcomm = 100 ; frequency of removal of com motion
70
- nstcalcenergy = 500
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
G2/data/com.ndx DELETED
The diff for this file is too large to render. See raw diff
 
G2/data/conf_template.pdb DELETED
@@ -1,41 +0,0 @@
1
- ATOM 16 C1 OCB B 2 18.896 23.137 19.226 1.00 1.00 C
2
- ATOM 17 C2 OCB B 2 21.342 23.951 20.381 1.00 1.00 C
3
- ATOM 18 C3 OCB X 2 20.136 22.782 18.629 1.00 1.00 C
4
- ATOM 19 C4 OCB X 2 18.931 23.951 20.381 1.00 1.00 C
5
- ATOM 20 C5 OCB X 2 20.136 24.324 20.962 1.00 1.00 C
6
- ATOM 21 C6 OCB X 2 21.377 23.137 19.226 1.00 1.00 C
7
- ATOM 22 O1 OCB X 2 22.507 24.274 21.064 1.00 1.00 O
8
- ATOM 23 C7 OCB X 2 22.744 22.744 18.579 1.00 1.00 C
9
- ATOM 24 C8 OCB X 2 23.163 23.163 21.851 1.00 1.00 C
10
- ATOM 25 O2 OCB X 2 24.274 22.507 21.064 1.00 1.00 O
11
- ATOM 26 C9 OCB X 2 23.951 21.342 20.381 1.00 1.00 C
12
- ATOM 27 C10 OCB X 2 23.137 21.377 19.226 1.00 1.00 C
13
- ATOM 28 C11 OCB X 2 22.782 20.136 18.629 1.00 1.00 C
14
- ATOM 29 C12 OCB X 2 24.324 20.136 20.962 1.00 1.00 C
15
- ATOM 30 C13 OCB X 2 23.137 18.896 19.226 1.00 1.00 C
16
- ATOM 31 C14 OCB X 2 23.951 18.931 20.381 1.00 1.00 C
17
- ATOM 32 O3 OCB X 2 24.274 17.765 21.064 1.00 1.00 O
18
- ATOM 33 C15 OCB X 2 22.744 17.528 18.579 1.00 1.00 C
19
- ATOM 34 C16 OCB X 2 21.377 17.135 19.226 1.00 1.00 C
20
- ATOM 35 C17 OCB X 2 21.342 16.321 20.381 1.00 1.00 C
21
- ATOM 36 C18 OCB X 2 23.163 17.109 21.851 1.00 1.00 C
22
- ATOM 37 O4 OCB X 2 22.507 15.998 21.064 1.00 1.00 O
23
- ATOM 38 O5 OCB X 2 17.765 24.274 21.064 1.00 1.00 O
24
- ATOM 39 C19 OCB X 2 17.528 22.744 18.579 1.00 1.00 C
25
- ATOM 40 C20 OCB X 2 17.135 21.377 19.226 1.00 1.00 C
26
- ATOM 41 O6 OCB X 2 15.998 22.507 21.064 1.00 1.00 O
27
- ATOM 42 C21 OCB X 2 16.321 21.342 20.381 1.00 1.00 C
28
- ATOM 43 C22 OCB X 2 20.136 15.948 20.962 1.00 1.00 C
29
- ATOM 44 C23 OCB X 2 18.931 16.321 20.381 1.00 1.00 C
30
- ATOM 45 C24 OCB X 2 15.948 20.136 20.962 1.00 1.00 C
31
- ATOM 46 C25 OCB X 2 16.321 18.931 20.381 1.00 1.00 C
32
- ATOM 47 O7 OCB X 2 17.765 15.998 21.064 1.00 1.00 O
33
- ATOM 48 O8 OCB X 2 15.998 17.765 21.064 1.00 1.00 O
34
- ATOM 49 C26 OCB X 2 17.109 17.109 21.851 1.00 1.00 C
35
- ATOM 50 C27 OCB X 2 17.490 20.136 18.629 1.00 1.00 C
36
- ATOM 51 C28 OCB X 2 17.135 18.896 19.226 1.00 1.00 C
37
- ATOM 52 C29 OCB X 2 20.136 17.490 18.629 1.00 1.00 C
38
- ATOM 53 C30 OCB X 2 17.528 17.528 18.579 1.00 1.00 C
39
- ATOM 54 C31 OCB X 2 18.896 17.135 19.226 1.00 1.00 C
40
- ATOM 55 C32 OCB X 2 17.109 23.163 21.851 1.00 1.00 C
41
- END
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
G2/data/md.tpr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:9b0d42f767a025f2fce44abf90079f7249e62cf051e93b0f5bab91e9c3f99737
3
- size 223004
 
 
 
 
G2/data/no_water.gro DELETED
@@ -1,214 +0,0 @@
1
- Generic title t= 40.00000 step= 20000
2
- 211
3
- 1MOL C1 1 1.294 0.690 2.192
4
- 1MOL C2 2 1.427 0.703 2.154
5
- 1MOL C3 3 1.468 0.775 2.043
6
- 1MOL C4 4 1.367 0.814 1.957
7
- 1MOL C5 5 1.238 0.828 2.007
8
- 1MOL C6 6 1.198 0.761 2.121
9
- 1MOL C7 7 1.604 0.796 2.002
10
- 1MOL N1 8 1.714 0.815 1.976
11
- 1MOL C8 9 1.055 0.740 2.159
12
- 1MOL O1 10 1.025 0.721 2.275
13
- 1MOL O2 11 0.971 0.778 2.080
14
- 1MOL H1 12 1.266 0.620 2.270
15
- 1MOL H2 13 1.499 0.649 2.214
16
- 1MOL H3 14 1.388 0.862 1.862
17
- 1MOL H4 15 1.160 0.881 1.953
18
- 2OCB C1 16 1.905 2.627 2.125
19
- 2OCB C2 17 1.723 2.645 2.343
20
- 2OCB C3 18 1.934 2.696 2.242
21
- 2OCB C4 19 1.785 2.556 2.123
22
- 2OCB C5 20 1.698 2.569 2.230
23
- 2OCB C6 21 1.845 2.712 2.347
24
- 2OCB O1 22 1.650 2.629 2.458
25
- 2OCB C7 23 1.879 2.794 2.470
26
- 2OCB C8 24 1.700 2.538 2.558
27
- 2OCB O2 25 1.757 2.613 2.667
28
- 2OCB C9 26 1.893 2.629 2.662
29
- 2OCB C10 27 1.957 2.715 2.573
30
- 2OCB C11 28 2.094 2.702 2.558
31
- 2OCB C12 29 1.973 2.554 2.747
32
- 2OCB C13 30 2.174 2.613 2.628
33
- 2OCB C14 31 2.109 2.536 2.723
34
- 2OCB O3 32 2.175 2.438 2.792
35
- 2OCB C15 33 2.324 2.598 2.613
36
- 2OCB C16 34 2.362 2.489 2.515
37
- 2OCB C17 35 2.382 2.360 2.562
38
- 2OCB C18 36 2.199 2.319 2.714
39
- 2OCB O4 37 2.340 2.311 2.683
40
- 2OCB O5 38 1.751 2.472 2.020
41
- 2OCB C19 39 1.999 2.625 2.007
42
- 2OCB C20 40 2.100 2.513 2.023
43
- 2OCB O6 41 1.939 2.357 1.934
44
- 2OCB C21 42 2.060 2.384 1.992
45
- 2OCB C22 43 2.432 2.265 2.474
46
- 2OCB C23 44 2.464 2.291 2.342
47
- 2OCB C24 45 2.144 2.275 2.006
48
- 2OCB C25 46 2.274 2.295 2.050
49
- 2OCB O7 47 2.489 2.182 2.262
50
- 2OCB O8 48 2.356 2.187 2.065
51
- 2OCB C26 49 2.371 2.131 2.197
52
- 2OCB C27 50 2.229 2.529 2.071
53
- 2OCB C28 51 2.316 2.422 2.088
54
- 2OCB C29 52 2.391 2.516 2.382
55
- 2OCB C30 53 2.452 2.450 2.148
56
- 2OCB C31 54 2.441 2.420 2.296
57
- 2OCB C32 55 1.822 2.347 2.017
58
- 2OCB C33 56 2.401 2.729 2.589
59
- 2OCB C34 57 2.552 2.713 2.607
60
- 2OCB C35 58 2.618 2.848 2.595
61
- 2OCB O9 59 2.617 2.923 2.691
62
- 2OCB C36 60 1.940 2.930 2.433
63
- 2OCB C37 61 1.949 3.021 2.556
64
- 2OCB C38 62 2.002 3.156 2.513
65
- 2OCB O10 63 2.121 3.169 2.492
66
- 2OCB C39 64 2.057 2.761 1.964
67
- 2OCB C40 65 2.117 2.760 1.822
68
- 2OCB C41 66 2.029 2.716 1.708
69
- 2OCB O11 67 2.050 2.613 1.647
70
- 2OCB C42 68 2.528 2.578 2.110
71
- 2OCB C43 69 2.679 2.569 2.139
72
- 2OCB C44 70 2.762 2.652 2.045
73
- 2OCB O12 71 2.779 2.770 2.067
74
- 2OCB C45 72 1.593 2.443 2.609
75
- 2OCB C46 73 1.402 2.270 2.711
76
- 2OCB C47 74 1.586 2.417 2.745
77
- 2OCB C48 75 1.497 2.385 2.527
78
- 2OCB C49 76 1.399 2.299 2.576
79
- 2OCB C50 77 1.495 2.327 2.797
80
- 2OCB C51 78 1.734 2.232 1.973
81
- 2OCB C52 79 1.598 1.989 1.932
82
- 2OCB C53 80 1.796 2.121 1.917
83
- 2OCB C54 81 1.603 2.215 2.018
84
- 2OCB C55 82 1.537 2.094 2.000
85
- 2OCB C56 83 1.731 2.001 1.894
86
- 2OCB C57 84 2.366 1.980 2.186
87
- 2OCB C58 85 2.331 1.699 2.192
88
- 2OCB C59 86 2.407 1.909 2.297
89
- 2OCB C60 87 2.301 1.914 2.082
90
- 2OCB C61 88 2.279 1.777 2.090
91
- 2OCB C62 89 2.386 1.771 2.297
92
- 2OCB C63 90 2.143 2.197 2.784
93
- 2OCB C64 91 2.016 1.973 2.901
94
- 2OCB C65 92 2.155 2.070 2.729
95
- 2OCB C66 93 2.064 2.209 2.897
96
- 2OCB C67 94 1.996 2.101 2.950
97
- 2OCB C68 95 2.090 1.961 2.784
98
- 2OCB O13 96 1.411 2.082 2.053
99
- 2OCB O14 97 2.214 1.706 1.993
100
- 2OCB O15 98 2.435 1.693 2.399
101
- 2OCB O16 99 1.310 2.234 2.495
102
- 2OCB O17 100 1.487 2.290 2.929
103
- 2OCB O18 101 2.112 1.834 2.737
104
- 2OCB O19 102 1.915 2.114 3.061
105
- 2OCB C69 103 2.132 1.764 1.899
106
- 2OCB C70 104 1.983 1.912 1.718
107
- 2OCB C71 105 2.002 1.798 1.933
108
- 2OCB C72 106 2.184 1.802 1.777
109
- 2OCB C73 107 2.111 1.872 1.682
110
- 2OCB C74 108 1.928 1.866 1.837
111
- 2OCB O20 109 1.793 1.887 1.850
112
- 2OCB C75 110 1.292 2.246 2.359
113
- 2OCB C76 111 1.294 2.280 2.087
114
- 2OCB C77 112 1.233 2.356 2.299
115
- 2OCB C78 113 1.351 2.148 2.280
116
- 2OCB C79 114 1.351 2.166 2.142
117
- 2OCB C80 115 1.225 2.375 2.162
118
- 2OCB C81 116 2.392 1.731 2.524
119
- 2OCB C82 117 2.335 1.802 2.783
120
- 2OCB C83 118 2.491 1.753 2.618
121
- 2OCB C84 119 2.260 1.751 2.559
122
- 2OCB C85 120 2.233 1.789 2.690
123
- 2OCB C86 121 2.468 1.779 2.752
124
- 2OCB C87 122 2.582 1.805 2.845
125
- 2OCB O21 123 2.696 1.809 2.805
126
- 2OCB C88 124 1.751 2.517 3.272
127
- 2OCB O22 125 1.656 2.572 3.322
128
- 2OCB C89 126 1.163 2.496 2.102
129
- 2OCB O23 127 1.182 2.519 1.985
130
- 2OCB O24 128 2.701 2.875 2.511
131
- 2OCB O25 129 2.821 2.597 1.955
132
- 2OCB O26 130 1.951 2.798 1.662
133
- 2OCB C90 131 2.167 1.908 1.549
134
- 2OCB O27 132 2.094 1.952 1.462
135
- 2OCB O28 133 1.861 2.543 3.316
136
- 2OCB O29 134 2.566 1.825 2.963
137
- 2OCB O30 135 2.283 1.892 1.517
138
- 2OCB O31 136 1.095 2.572 2.168
139
- 2OCB O32 137 1.929 3.232 2.453
140
- 2OCB C91 138 1.596 2.299 3.011
141
- 2OCB C92 139 1.837 2.315 3.152
142
- 2OCB C93 140 1.694 2.201 3.001
143
- 2OCB C94 141 1.617 2.403 3.101
144
- 2OCB C95 142 1.736 2.408 3.171
145
- 2OCB C96 143 1.818 2.211 3.062
146
- 2OCB C97 144 1.673 2.084 2.908
147
- 2OCB C98 145 1.415 2.023 2.334
148
- 2OCB C99 146 1.951 1.769 2.072
149
- 2OCB C 147 2.147 1.736 2.459
150
- 2OCB H1 148 2.030 2.745 2.256
151
- 2OCB H2 149 1.610 2.505 2.234
152
- 2OCB H3 150 1.787 2.821 2.523
153
- 2OCB H4 151 1.778 2.470 2.521
154
- 2OCB H5 152 2.146 2.749 2.475
155
- 2OCB H6 153 1.931 2.481 2.816
156
- 2OCB H7 154 2.355 2.575 2.715
157
- 2OCB H8 155 2.148 2.337 2.618
158
- 2OCB H9 156 1.945 2.600 1.916
159
- 2OCB H10 157 2.439 2.163 2.510
160
- 2OCB H11 158 2.108 2.178 1.972
161
- 2OCB H12 159 2.278 2.159 2.249
162
- 2OCB H13 160 2.256 2.631 2.098
163
- 2OCB H14 161 2.381 2.619 2.347
164
- 2OCB H15 162 2.510 2.368 2.105
165
- 2OCB H16 163 1.845 2.329 2.123
166
- 2OCB H17 164 2.363 2.768 2.494
167
- 2OCB H18 165 2.365 2.811 2.651
168
- 2OCB H19 166 2.574 2.668 2.704
169
- 2OCB H20 167 2.586 2.654 2.521
170
- 2OCB H21 168 1.874 2.974 2.358
171
- 2OCB H22 169 2.039 2.919 2.390
172
- 2OCB H23 170 1.854 3.036 2.607
173
- 2OCB H24 171 2.024 2.987 2.628
174
- 2OCB H25 172 1.980 2.837 1.974
175
- 2OCB H26 173 2.143 2.795 2.022
176
- 2OCB H27 174 2.148 2.862 1.797
177
- 2OCB H28 175 2.204 2.694 1.816
178
- 2OCB H29 176 2.522 2.587 2.001
179
- 2OCB H30 177 2.485 2.664 2.161
180
- 2OCB H31 178 2.699 2.600 2.242
181
- 2OCB H32 179 2.715 2.468 2.118
182
- 2OCB H33 180 1.329 2.200 2.752
183
- 2OCB H34 181 1.671 2.453 2.803
184
- 2OCB H35 182 1.497 2.406 2.421
185
- 2OCB H36 183 1.534 1.903 1.917
186
- 2OCB H37 184 1.902 2.128 1.893
187
- 2OCB H38 185 1.541 2.297 2.052
188
- 2OCB H39 186 2.318 1.591 2.194
189
- 2OCB H40 187 2.459 1.963 2.375
190
- 2OCB H41 188 2.274 1.973 1.995
191
- 2OCB H42 189 1.969 1.888 2.950
192
- 2OCB H43 190 2.210 2.061 2.636
193
- 2OCB H44 191 2.058 2.304 2.950
194
- 2OCB H45 192 1.924 1.960 1.641
195
- 2OCB H46 193 2.287 1.781 1.751
196
- 2OCB H47 194 1.297 2.283 1.978
197
- 2OCB H48 195 1.191 2.430 2.366
198
- 2OCB H49 196 2.311 1.835 2.884
199
- 2OCB H50 197 2.595 1.738 2.590
200
- 2OCB H51 198 1.929 2.314 3.211
201
- 2OCB H52 199 1.539 2.478 3.112
202
- 2OCB H53 200 1.708 1.994 2.958
203
- 2OCB H54 201 1.565 2.068 2.894
204
- 2OCB H55 202 1.732 2.098 2.817
205
- 2OCB H56 203 1.354 1.933 2.346
206
- 2OCB H57 204 1.493 1.995 2.264
207
- 2OCB H58 205 1.454 2.043 2.434
208
- 2OCB H59 206 1.945 1.863 2.128
209
- 2OCB H60 207 1.849 1.732 2.080
210
- 2OCB H61 208 2.018 1.707 2.132
211
- 2OCB H62 209 2.053 1.719 2.512
212
- 2OCB H63 210 2.130 1.830 2.407
213
- 2OCB H64 211 2.162 1.659 2.383
214
- 4.02731 4.02731 4.02731
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
G2/data/plumed.dat DELETED
@@ -1,19 +0,0 @@
1
- HOST: GROUP ATOMS=16-211 #host atoms
2
- LIGC: GROUP ATOMS=1-7,9 #carbon atoms in the ligand
3
-
4
- WHOLEMOLECULES ENTITY0=HOST
5
- FIT_TO_TEMPLATE STRIDE=1 REFERENCE=conf_template.pdb TYPE=OPTIMAL #coordinates alignment
6
- lig: CENTER ATOMS=LIGC
7
-
8
- v1: FIXEDATOM AT=2.0136,2.0136,2.0 #virtual atoms
9
-
10
- cyl: DISTANCE ATOMS=v1,lig COMPONENTS
11
- radius: MATHEVAL ARG=cyl.x,cyl.y FUNC=sqrt(x*x+y*y) PERIODIC=NO
12
-
13
- funnel: MATHEVAL ARG=radius,cyl.z VAR=r,z FUNC=(r+1.0*(-1.2+z))*step(-z+1.)+(r-0.2)*step(z-1.) PERIODIC=NO
14
- UPPER_WALLS AT=0 ARG=funnel KAPPA=2000.0 LABEL=funnelwall #funnel restraint
15
- UPPER_WALLS AT=1.8 ARG=cyl.z KAPPA=4000.0 EXP=2 LABEL=upper_wall #upper limit of cyl.z
16
-
17
- PRINT ARG=* STRIDE=250 FILE=COLVAR FMT=%8.4f
18
-
19
- ENDPLUMED
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
G2/data/topol.top DELETED
The diff for this file is too large to render. See raw diff
 
G2/data/u.gro DELETED
The diff for this file is too large to render. See raw diff
 
G2/traj/traj_com_0.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:9c40b17089b4de73eb8aa54a408f628ec04338f2d0148447a84b552d0127c51e
3
- size 265202652
 
 
 
 
G2/traj/traj_com_1.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:36476b5d65b2e88518e90ae8172c0e62bdbbcd347bf6239ad119c15fc6bc0fc1
3
- size 162472128
 
 
 
 
G2/traj/traj_com_2.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:245bffab4047c51b1ad855f4a9cbf1f732c855fe7ea1d1777c3a352c1f47ea77
3
- size 62268960
 
 
 
 
G2/traj/traj_com_3.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:eb87d085ed9b9e4996134808f2c13993be0bfaf066156c87dcb41776d5dec726
3
- size 319263672
 
 
 
 
G2/traj/traj_com_4.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:01839f9c6e499de8e4569c73770aceb8c4786b18fd9e7e014c703585cf104e95
3
- size 57901116
 
 
 
 
G2/traj/traj_com_5.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:04ef55eeeb97b75401fcea40dedec45371083fef7f0ac01cc17570c73d7da9f6
3
- size 109936008
 
 
 
 
G2/traj/traj_com_6.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:c6f4f7e29473207f0936daae7e581849efaf8ce6167e0443c54bf427f34e6d68
3
- size 72919392
 
 
 
 
G2/traj/traj_com_7.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:fdd88193cc544d0ed7e09c520b753dd5fdea01e4071b0a6768bc490302af48ac
3
- size 275367768
 
 
 
 
G2/traj/traj_com_8.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:714d1651f4951100d52efaede9ceea32f84c9f99a6aaf88c464624651e0fd136
3
- size 122883072
 
 
 
 
G2/traj/traj_com_9.trr DELETED
@@ -1,3 +0,0 @@
1
- version https://git-lfs.github.com/spec/v1
2
- oid sha256:a62aa582579f0d891161343d29da118a1234b5a2b192a5a9ec76b802b9dbe4fb
3
- size 265202652