| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/ |
| H A D | CONFIG | 6 CG 1
8 CG 2
10 CG 3
12 CG 4
14 CG 5
16 CG 6
18 CG 7
20 CG 8
22 CG 9
24 CG 10
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/ibi_dlpoly/ |
| H A D | CONFIG | 6 CG 1
8 CG 2
10 CG 3
12 CG 4
14 CG 5
16 CG 6
18 CG 7
20 CG 8
22 CG 9
24 CG 10
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/ |
| H A D | conf.gro | 3 1SOL CG 1 2.125 5.389 6.294
4 2SOL CG 2 4.126 0.311 4.500
5 3SOL CG 3 3.866 5.490 2.889
6 4SOL CG 4 3.961 5.020 6.746
7 5SOL CG 5 2.585 1.988 7.575
8 6SOL CG 6 4.020 1.433 4.146
9 7SOL CG 7 5.276 1.542 6.896
10 8SOL CG 8 3.139 1.532 7.927
11 9SOL CG 9 0.706 4.267 3.116
12 10SOL CG 10 0.986 5.345 3.396
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/ |
| H A D | conf.gro | 3 1SOL CG 1 2.125 5.389 6.294
4 2SOL CG 2 4.126 0.311 4.500
5 3SOL CG 3 3.866 5.490 2.889
6 4SOL CG 4 3.961 5.020 6.746
7 5SOL CG 5 2.585 1.988 7.575
8 6SOL CG 6 4.020 1.433 4.146
9 7SOL CG 7 5.276 1.542 6.896
10 8SOL CG 8 3.139 1.532 7.927
11 9SOL CG 9 0.706 4.267 3.116
12 10SOL CG 10 0.986 5.345 3.396
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/simplex/density/ |
| H A D | conf.gro | 3 1SOL CG 1 2.125 5.389 6.294
4 2SOL CG 2 4.126 0.311 4.500
5 3SOL CG 3 3.866 5.490 2.889
6 4SOL CG 4 3.961 5.020 6.746
7 5SOL CG 5 2.585 1.988 7.575
8 6SOL CG 6 4.020 1.433 4.146
9 7SOL CG 7 5.276 1.542 6.896
10 8SOL CG 8 3.139 1.532 7.927
11 9SOL CG 9 0.706 4.267 3.116
12 10SOL CG 10 0.986 5.345 3.396
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/cma/density/ |
| H A D | conf.gro | 3 1SOL CG 1 2.125 5.389 6.294
4 2SOL CG 2 4.126 0.311 4.500
5 3SOL CG 3 3.866 5.490 2.889
6 4SOL CG 4 3.961 5.020 6.746
7 5SOL CG 5 2.585 1.988 7.575
8 6SOL CG 6 4.020 1.433 4.146
9 7SOL CG 7 5.276 1.542 6.896
10 8SOL CG 8 3.139 1.532 7.927
11 9SOL CG 9 0.706 4.267 3.116
12 10SOL CG 10 0.986 5.345 3.396
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/realtime/ |
| H A D | conf.gro | 1 CG Water
3 1SOL CG 1 0.454 1.230 3.993 0.4191 0.2885 -0.3751
4 2SOL CG 2 2.930 3.414 0.590 0.0541 0.2183 0.3208
5 3SOL CG 3 4.013 2.923 2.941 -0.0025 -0.3318 -0.7336
6 4SOL CG 4 4.001 0.829 3.143 -0.3168 0.4999 -0.3629
7 5SOL CG 5 2.119 2.714 3.985 0.1622 0.1474 0.0832
8 6SOL CG 6 1.041 1.912 3.254 -0.5363 -0.1327 0.6650
9 7SOL CG 7 2.087 3.050 0.515 0.3277 0.1811 0.0062
10 8SOL CG 8 3.164 1.413 3.886 -0.3698 0.1710 -0.1005
11 9SOL CG 9 2.381 3.422 0.698 0.3067 0.0802 -0.5819
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/ |
| H A D | conf.gro | 1 CG Water
3 1SOL CG 1 0.454 1.230 3.993 0.4191 0.2885 -0.3751
4 2SOL CG 2 2.930 3.414 0.590 0.0541 0.2183 0.3208
5 3SOL CG 3 4.013 2.923 2.941 -0.0025 -0.3318 -0.7336
6 4SOL CG 4 4.001 0.829 3.143 -0.3168 0.4999 -0.3629
7 5SOL CG 5 2.119 2.714 3.985 0.1622 0.1474 0.0832
8 6SOL CG 6 1.041 1.912 3.254 -0.5363 -0.1327 0.6650
9 7SOL CG 7 2.087 3.050 0.515 0.3277 0.1811 0.0062
10 8SOL CG 8 3.164 1.413 3.886 -0.3698 0.1710 -0.1005
11 9SOL CG 9 2.381 3.422 0.698 0.3067 0.0802 -0.5819
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/ |
| H A D | spce.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/ibi_pressure/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/ibi_pressure_wjk/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/imc/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/ibi_gromacs-multi/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/re/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/re/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/hncgn/ |
| H A D | conf.gro | 3 1SOL CG 1 2.815 0.543 0.237
4 2SOL CG 2 0.189 2.957 1.761
5 3SOL CG 3 0.892 3.556 0.824
6 4SOL CG 4 2.307 0.960 0.471
7 5SOL CG 5 1.688 0.894 0.388
8 6SOL CG 6 2.571 1.277 1.056
9 7SOL CG 7 2.788 3.328 0.013
10 8SOL CG 8 3.287 0.205 1.368
11 9SOL CG 9 0.490 2.183 1.751
12 10SOL CG 10 0.967 3.108 1.843
[all …]
|