| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/k6h2o/ |
| H A D | k6h2o.out | 551 Nuclear repulsion energy = -0.472215564791
663 Nuclear repulsion energy = -0.472216849643
775 Nuclear repulsion energy = -0.472219586815
887 Nuclear repulsion energy = -0.472224050799
999 Nuclear repulsion energy = -0.472533816186
1111 Nuclear repulsion energy = -0.473048234312
1225 Nuclear repulsion energy = -0.473626653023
1337 Nuclear repulsion energy = -0.474248069869
1451 Nuclear repulsion energy = -0.474908776727
1563 Nuclear repulsion energy = -0.475606419696
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/k6h2o/ |
| H A D | k6h2o.out | 551 Nuclear repulsion energy = -0.472215564791
663 Nuclear repulsion energy = -0.472216849643
775 Nuclear repulsion energy = -0.472219586815
887 Nuclear repulsion energy = -0.472224050799
999 Nuclear repulsion energy = -0.472533816186
1111 Nuclear repulsion energy = -0.473048234312
1225 Nuclear repulsion energy = -0.473626653023
1337 Nuclear repulsion energy = -0.474248069869
1451 Nuclear repulsion energy = -0.474908776727
1563 Nuclear repulsion energy = -0.475606419696
[all …]
|
| /dports/science/tinker/tinker/params/ |
| H A D | hippo19.prm | 1048 repulsion 1 20.9600 4.6400 3.4100
1049 repulsion 2 15.1456 4.2256 0.9410
1050 repulsion 3 20.9600 4.6400 3.4100
1051 repulsion 4 15.1456 4.2256 0.9410
1052 repulsion 5 20.9600 4.6400 3.4100
1053 repulsion 6 11.2600 3.5191 3.8750
1054 repulsion 7 10.6160 4.4833 0.9620
1055 repulsion 8 10.8664 3.7316 4.0000
1056 repulsion 9 10.6160 4.4833 0.9950
1057 repulsion 10 36.1856 4.6851 2.1822
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmmm_opt0/ |
| H A D | qmmm_opt0.out | 468 Nuclear repulsion energy = 40.398820291818
566 Nuclear repulsion energy = 40.022508932364
673 Nuclear repulsion energy = 40.229558738852
769 Nuclear repulsion energy = 40.061309971203
876 Nuclear repulsion energy = 40.206130032109
972 Nuclear repulsion energy = 40.261813565552
1079 Nuclear repulsion energy = 40.227696762418
1176 Nuclear repulsion energy = 40.307348017736
1281 Nuclear repulsion energy = 40.272640716893
1377 Nuclear repulsion energy = 40.246655834802
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmmm_opt0/ |
| H A D | qmmm_opt0.out | 468 Nuclear repulsion energy = 40.398820291818
566 Nuclear repulsion energy = 40.022508932364
673 Nuclear repulsion energy = 40.229558738852
769 Nuclear repulsion energy = 40.061309971203
876 Nuclear repulsion energy = 40.206130032109
972 Nuclear repulsion energy = 40.261813565552
1079 Nuclear repulsion energy = 40.227696762418
1176 Nuclear repulsion energy = 40.307348017736
1281 Nuclear repulsion energy = 40.272640716893
1377 Nuclear repulsion energy = 40.246655834802
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmmm_freq/ |
| H A D | qmmm_freq.out | 300 Nuclear repulsion energy = 39.7721380481487
307 Nuclear repulsion energy = 39.7721380481487
319 Nuclear repulsion energy = 39.7721380481487
335 Nuclear repulsion energy = 39.7721380481487
370 Nuclear repulsion energy = 39.907366931463
631 Nuclear repulsion energy = 39.841059636095
694 Nuclear repulsion energy = 39.973818191330
755 Nuclear repulsion energy = 39.876866314691
816 Nuclear repulsion energy = 39.937743655607
879 Nuclear repulsion energy = 39.860526991020
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmmm_freq/ |
| H A D | qmmm_freq.out | 300 Nuclear repulsion energy = 39.7721380481487
307 Nuclear repulsion energy = 39.7721380481487
319 Nuclear repulsion energy = 39.7721380481487
335 Nuclear repulsion energy = 39.7721380481487
370 Nuclear repulsion energy = 39.907366931463
631 Nuclear repulsion energy = 39.841059636095
694 Nuclear repulsion energy = 39.973818191330
755 Nuclear repulsion energy = 39.876866314691
816 Nuclear repulsion energy = 39.937743655607
879 Nuclear repulsion energy = 39.860526991020
[all …]
|
| /dports/graphics/R-cran-visNetwork/visNetwork/R/ |
| H A D | visPhysics.R | 100 repulsion = NULL, argument
117 if(length(which(!is.null(c(barnesHut, repulsion, hierarchicalRepulsion, forceAtlas2Based)))) > 1){
136 if(!is.null(repulsion)){
137 physics$repulsion <- repulsion
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmmm_rename/ |
| H A D | qmmm_rename.out | 378 Nuclear repulsion energy = 40.2316466749587
386 Nuclear repulsion energy = 40.2316466749587
388 Nuclear repulsion energy = 40.2316466749587
392 Nuclear repulsion energy = 40.2316466749587
394 Nuclear repulsion energy = 40.2316466749587
396 Nuclear repulsion energy = 40.2316466749587
398 Nuclear repulsion energy = 40.2316466749587
400 Nuclear repulsion energy = 40.2316466749587
402 Nuclear repulsion energy = 40.2316466749587
404 Nuclear repulsion energy = 40.2316466749587
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmmm_rename/ |
| H A D | qmmm_rename.out | 378 Nuclear repulsion energy = 40.2316466749587
386 Nuclear repulsion energy = 40.2316466749587
388 Nuclear repulsion energy = 40.2316466749587
392 Nuclear repulsion energy = 40.2316466749587
394 Nuclear repulsion energy = 40.2316466749587
396 Nuclear repulsion energy = 40.2316466749587
398 Nuclear repulsion energy = 40.2316466749587
400 Nuclear repulsion energy = 40.2316466749587
402 Nuclear repulsion energy = 40.2316466749587
404 Nuclear repulsion energy = 40.2316466749587
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_svr/ |
| H A D | qmd_dft_h2o_svr.out | 290 Nuclear repulsion energy = 9.288767203925
322 Nuclear repulsion energy = 9.299627612497
367 Nuclear repulsion energy = 9.312537070826
412 Nuclear repulsion energy = 9.324645673965
457 Nuclear repulsion energy = 9.335351194535
502 Nuclear repulsion energy = 9.344369415953
547 Nuclear repulsion energy = 9.352215278133
592 Nuclear repulsion energy = 9.357399442387
637 Nuclear repulsion energy = 9.360427865152
682 Nuclear repulsion energy = 9.360531949794
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_berendsen/ |
| H A D | qmd_dft_h2o_berendsen.out | 288 Nuclear repulsion energy = 9.288767203925
320 Nuclear repulsion energy = 9.299829526049
365 Nuclear repulsion energy = 9.310487488028
410 Nuclear repulsion energy = 9.320347009754
455 Nuclear repulsion energy = 9.329036583429
500 Nuclear repulsion energy = 9.336222613474
545 Nuclear repulsion energy = 9.341621119178
590 Nuclear repulsion energy = 9.345009669935
635 Nuclear repulsion energy = 9.346235592849
680 Nuclear repulsion energy = 9.345222769252
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_langevin/ |
| H A D | qmd_dft_h2o_langevin.out | 288 Nuclear repulsion energy = 9.288767203925
320 Nuclear repulsion energy = 9.306336643730
365 Nuclear repulsion energy = 9.299611327879
410 Nuclear repulsion energy = 9.279493519604
455 Nuclear repulsion energy = 9.237978842898
500 Nuclear repulsion energy = 9.237741819230
545 Nuclear repulsion energy = 9.245684329457
590 Nuclear repulsion energy = 9.225411729146
635 Nuclear repulsion energy = 9.212846667912
680 Nuclear repulsion energy = 9.188617777061
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_rescale/ |
| H A D | qmd_dft_h2o_rescale.out | 287 Nuclear repulsion energy = 9.288767203925
319 Nuclear repulsion energy = 9.303026452689
364 Nuclear repulsion energy = 9.316793571537
409 Nuclear repulsion energy = 9.329719145758
454 Nuclear repulsion energy = 9.341433753079
499 Nuclear repulsion energy = 9.351545181659
544 Nuclear repulsion energy = 9.359642886317
589 Nuclear repulsion energy = 9.365314919718
634 Nuclear repulsion energy = 9.368172656566
679 Nuclear repulsion energy = 9.367893842167
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_berendsen/ |
| H A D | qmd_dft_h2o_berendsen.out | 288 Nuclear repulsion energy = 9.288767203925
320 Nuclear repulsion energy = 9.299829526049
365 Nuclear repulsion energy = 9.310487488028
410 Nuclear repulsion energy = 9.320347009754
455 Nuclear repulsion energy = 9.329036583429
500 Nuclear repulsion energy = 9.336222613474
545 Nuclear repulsion energy = 9.341621119178
590 Nuclear repulsion energy = 9.345009669935
635 Nuclear repulsion energy = 9.346235592849
680 Nuclear repulsion energy = 9.345222769252
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_langevin/ |
| H A D | qmd_dft_h2o_langevin.out | 288 Nuclear repulsion energy = 9.288767203925
320 Nuclear repulsion energy = 9.306336643730
365 Nuclear repulsion energy = 9.299611327879
410 Nuclear repulsion energy = 9.279493519604
455 Nuclear repulsion energy = 9.237978842898
500 Nuclear repulsion energy = 9.237741819230
545 Nuclear repulsion energy = 9.245684329457
590 Nuclear repulsion energy = 9.225411729146
635 Nuclear repulsion energy = 9.212846667912
680 Nuclear repulsion energy = 9.188617777061
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_svr/ |
| H A D | qmd_dft_h2o_svr.out | 290 Nuclear repulsion energy = 9.288767203925
322 Nuclear repulsion energy = 9.299627612497
367 Nuclear repulsion energy = 9.312537070826
412 Nuclear repulsion energy = 9.324645673965
457 Nuclear repulsion energy = 9.335351194535
502 Nuclear repulsion energy = 9.344369415953
547 Nuclear repulsion energy = 9.352215278133
592 Nuclear repulsion energy = 9.357399442387
637 Nuclear repulsion energy = 9.360427865152
682 Nuclear repulsion energy = 9.360531949794
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_rescale/ |
| H A D | qmd_dft_h2o_rescale.out | 287 Nuclear repulsion energy = 9.288767203925
319 Nuclear repulsion energy = 9.303026452689
364 Nuclear repulsion energy = 9.316793571537
409 Nuclear repulsion energy = 9.329719145758
454 Nuclear repulsion energy = 9.341433753079
499 Nuclear repulsion energy = 9.351545181659
544 Nuclear repulsion energy = 9.359642886317
589 Nuclear repulsion energy = 9.365314919718
634 Nuclear repulsion energy = 9.368172656566
679 Nuclear repulsion energy = 9.367893842167
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_berendsen_props/ |
| H A D | qmd_dft_h2o_berendsen_props.out | 295 Nuclear repulsion energy = 9.288767203925
328 Nuclear repulsion energy = 9.299829536512
374 Nuclear repulsion energy = 9.310487412569
420 Nuclear repulsion energy = 9.320346756662
466 Nuclear repulsion energy = 9.329036069872
512 Nuclear repulsion energy = 9.336221039947
561 Nuclear repulsion energy = 9.336221039947
646 Nuclear repulsion energy = 9.341617866400
692 Nuclear repulsion energy = 9.345004374692
738 Nuclear repulsion energy = 9.346228095822
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_berendsen_props/ |
| H A D | qmd_dft_h2o_berendsen_props.out | 295 Nuclear repulsion energy = 9.288767203925
328 Nuclear repulsion energy = 9.299829536512
374 Nuclear repulsion energy = 9.310487412569
420 Nuclear repulsion energy = 9.320346756662
466 Nuclear repulsion energy = 9.329036069872
512 Nuclear repulsion energy = 9.336221039947
561 Nuclear repulsion energy = 9.336221039947
646 Nuclear repulsion energy = 9.341617866400
692 Nuclear repulsion energy = 9.345004374692
738 Nuclear repulsion energy = 9.346228095822
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/test/esp/ |
| H A D | spce.out.ref | 321 Nuclear repulsion energy = 8.7942379906088544
418 Nuclear repulsion energy = 8.766983758413
580 Nuclear repulsion energy = 9.155597592048
1068 Nuclear repulsion energy = 8.773554101437
1261 Nuclear repulsion energy = 9.157603190396
1721 Nuclear repulsion energy = 9.157600947479
1878 Nuclear repulsion energy = 8.773551956073
2368 Nuclear repulsion energy = 8.773551957281
2559 Nuclear repulsion energy = 9.157600955312
3018 Nuclear repulsion energy = 9.157600955308
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/test/esp/ |
| H A D | spce.out.ref | 321 Nuclear repulsion energy = 8.7942379906088544
418 Nuclear repulsion energy = 8.766983758413
580 Nuclear repulsion energy = 9.155597592048
1068 Nuclear repulsion energy = 8.773554101437
1261 Nuclear repulsion energy = 9.157603190396
1721 Nuclear repulsion energy = 9.157600947479
1878 Nuclear repulsion energy = 8.773551956073
2368 Nuclear repulsion energy = 8.773551957281
2559 Nuclear repulsion energy = 9.157600955312
3018 Nuclear repulsion energy = 9.157600955308
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch4_zts/ |
| H A D | ch4_zts.out | 486 Nuclear repulsion energy = 13.447725206815
539 Nuclear repulsion energy = 13.723731100090
592 Nuclear repulsion energy = 14.014451636288
645 Nuclear repulsion energy = 14.322660320824
698 Nuclear repulsion energy = 14.651928487480
751 Nuclear repulsion energy = 15.006896909083
804 Nuclear repulsion energy = 15.393668394063
857 Nuclear repulsion energy = 15.820392061363
910 Nuclear repulsion energy = 16.298160518963
963 Nuclear repulsion energy = 16.842434611968
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch4_zts/ |
| H A D | ch4_zts.out | 486 Nuclear repulsion energy = 13.447725206815
539 Nuclear repulsion energy = 13.723731100090
592 Nuclear repulsion energy = 14.014451636288
645 Nuclear repulsion energy = 14.322660320824
698 Nuclear repulsion energy = 14.651928487480
751 Nuclear repulsion energy = 15.006896909083
804 Nuclear repulsion energy = 15.393668394063
857 Nuclear repulsion energy = 15.820392061363
910 Nuclear repulsion energy = 16.298160518963
963 Nuclear repulsion energy = 16.842434611968
[all …]
|
| /dports/math/igraph/igraph-0.9.5/tests/unit/ |
| H A D | igraph_layout_graphopt.out | 5 Full graph of 4 vertices, no loops with no repulsion.
6 4 vertices in a line, with no repulsion, spring length 1 and a seed:
11 4 vertices in a line, with no repulsion, spring length 1 and a seed, no sa_movement:
|