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Added tests
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GiovanniBussi committed Nov 17, 2014
1 parent 56048e9 commit 67d1045
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3 changes: 3 additions & 0 deletions validation/AAA/.gitignore
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/*
!traj*.pdb
!.gitignore
111 changes: 111 additions & 0 deletions validation/AAA/traj0.pdb
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REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 0.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 36.222 36.222 36.222 60.00 60.00 90.00 P 1 1
MODEL 1
ATOM 1 O5' A 1 25.210 20.890 11.550 1.00 0.00
ATOM 2 H5T A 1 25.390 21.410 12.340 1.00 0.00
ATOM 3 C5' A 1 26.390 20.170 11.260 1.00 0.00
ATOM 4 1H5' A 1 26.160 19.340 10.580 1.00 0.00
ATOM 5 2H5' A 1 26.770 19.730 12.180 1.00 0.00
ATOM 6 C4' A 1 27.470 21.030 10.620 1.00 0.00
ATOM 7 H4' A 1 28.390 20.450 10.620 1.00 0.00
ATOM 8 O4' A 1 27.200 21.460 9.310 1.00 0.00
ATOM 9 C1' A 1 27.730 22.750 9.100 1.00 0.00
ATOM 10 H1' A 1 28.350 22.760 8.200 1.00 0.00
ATOM 11 N9 A 1 26.660 23.740 8.920 1.00 0.00
ATOM 12 C8 A 1 25.330 23.490 8.710 1.00 0.00
ATOM 13 H8 A 1 24.910 22.490 8.760 1.00 0.00
ATOM 14 N7 A 1 24.600 24.540 8.470 1.00 0.00
ATOM 15 C5 A 1 25.540 25.570 8.470 1.00 0.00
ATOM 16 C6 A 1 25.520 26.950 8.230 1.00 0.00
ATOM 17 N6 A 1 24.430 27.670 7.910 1.00 0.00
ATOM 18 H61 A 1 23.540 27.200 7.910 1.00 0.00
ATOM 19 H62 A 1 24.550 28.660 7.750 1.00 0.00
ATOM 20 N1 A 1 26.610 27.720 8.290 1.00 0.00
ATOM 21 C2 A 1 27.750 27.110 8.600 1.00 0.00
ATOM 22 H2 A 1 28.620 27.750 8.660 1.00 0.00
ATOM 23 N3 A 1 27.940 25.820 8.810 1.00 0.00
ATOM 24 C4 A 1 26.800 25.100 8.740 1.00 0.00
ATOM 25 C3' A 1 27.750 22.340 11.370 1.00 0.00
ATOM 26 H3' A 1 26.830 22.900 11.500 1.00 0.00
ATOM 27 C2' A 1 28.590 23.060 10.320 1.00 0.00
ATOM 28 1H2' A 1 28.620 24.120 10.560 1.00 0.00
ATOM 29 O2' A 1 29.900 22.570 10.130 1.00 0.00
ATOM 30 2HO' A 1 30.310 22.410 10.980 1.00 0.00
ATOM 31 O3' A 1 28.390 22.160 12.610 1.00 0.00
ATOM 32 P A 2 27.540 22.150 13.980 1.00 0.00
ATOM 33 O1P A 2 28.060 21.050 14.820 1.00 0.00
ATOM 34 O2P A 2 26.090 22.210 13.670 1.00 0.00
ATOM 35 O5' A 2 27.970 23.560 14.620 1.00 0.00
ATOM 36 C5' A 2 29.320 23.770 14.980 1.00 0.00
ATOM 37 1H5' A 2 29.940 22.920 14.680 1.00 0.00
ATOM 38 2H5' A 2 29.390 23.840 16.070 1.00 0.00
ATOM 39 C4' A 2 29.910 25.030 14.350 1.00 0.00
ATOM 40 H4' A 2 31.000 24.950 14.440 1.00 0.00
ATOM 41 O4' A 2 29.580 25.210 13.000 1.00 0.00
ATOM 42 C1' A 2 29.290 26.570 12.740 1.00 0.00
ATOM 43 H1' A 2 29.890 26.950 11.910 1.00 0.00
ATOM 44 N9 A 2 27.860 26.760 12.410 1.00 0.00
ATOM 45 C8 A 2 26.850 25.850 12.450 1.00 0.00
ATOM 46 H8 A 2 26.990 24.830 12.790 1.00 0.00
ATOM 47 N7 A 2 25.680 26.310 12.080 1.00 0.00
ATOM 48 C5 A 2 25.960 27.630 11.740 1.00 0.00
ATOM 49 C6 A 2 25.210 28.720 11.270 1.00 0.00
ATOM 50 N6 A 2 23.890 28.720 11.030 1.00 0.00
ATOM 51 H61 A 2 23.390 27.850 11.160 1.00 0.00
ATOM 52 H62 A 2 23.480 29.580 10.700 1.00 0.00
ATOM 53 N1 A 2 25.750 29.930 11.060 1.00 0.00
ATOM 54 C2 A 2 27.050 30.040 11.290 1.00 0.00
ATOM 55 H2 A 2 27.460 31.030 11.110 1.00 0.00
ATOM 56 N3 A 2 27.890 29.110 11.730 1.00 0.00
ATOM 57 C4 A 2 27.290 27.920 11.940 1.00 0.00
ATOM 58 C3' A 2 29.510 26.300 15.100 1.00 0.00
ATOM 59 H3' A 2 28.480 26.220 15.450 1.00 0.00
ATOM 60 C2' A 2 29.670 27.350 14.000 1.00 0.00
ATOM 61 1H2' A 2 29.000 28.190 14.180 1.00 0.00
ATOM 62 O2' A 2 31.000 27.790 13.920 1.00 0.00
ATOM 63 2HO' A 2 31.260 27.920 14.840 1.00 0.00
ATOM 64 O3' A 2 30.430 26.550 16.140 1.00 0.00
ATOM 65 P A 3 29.980 27.270 17.510 1.00 0.00
ATOM 66 O1P A 3 31.230 27.440 18.280 1.00 0.00
ATOM 67 O2P A 3 28.840 26.520 18.080 1.00 0.00
ATOM 68 O5' A 3 29.480 28.720 17.000 1.00 0.00
ATOM 69 C5' A 3 30.400 29.770 16.800 1.00 0.00
ATOM 70 1H5' A 3 31.130 29.500 16.030 1.00 0.00
ATOM 71 2H5' A 3 30.950 29.950 17.730 1.00 0.00
ATOM 72 C4' A 3 29.700 31.060 16.390 1.00 0.00
ATOM 73 H4' A 3 30.450 31.860 16.380 1.00 0.00
ATOM 74 O4' A 3 29.110 31.000 15.110 1.00 0.00
ATOM 75 C1' A 3 27.990 31.850 15.070 1.00 0.00
ATOM 76 H1' A 3 28.120 32.640 14.330 1.00 0.00
ATOM 77 N9 A 3 26.770 31.080 14.730 1.00 0.00
ATOM 78 C8 A 3 26.430 29.810 15.120 1.00 0.00
ATOM 79 H8 A 3 27.100 29.170 15.660 1.00 0.00
ATOM 80 N7 A 3 25.220 29.460 14.780 1.00 0.00
ATOM 81 C5 A 3 24.720 30.590 14.130 1.00 0.00
ATOM 82 C6 A 3 23.500 30.950 13.550 1.00 0.00
ATOM 83 N6 A 3 22.400 30.180 13.480 1.00 0.00
ATOM 84 H61 A 3 22.440 29.240 13.840 1.00 0.00
ATOM 85 H62 A 3 21.590 30.580 13.030 1.00 0.00
ATOM 86 N1 A 3 23.300 32.150 13.000 1.00 0.00
ATOM 87 C2 A 3 24.330 32.990 13.010 1.00 0.00
ATOM 88 H2 A 3 24.140 33.950 12.550 1.00 0.00
ATOM 89 N3 A 3 25.540 32.800 13.510 1.00 0.00
ATOM 90 C4 A 3 25.670 31.570 14.070 1.00 0.00
ATOM 91 C3' A 3 28.590 31.490 17.340 1.00 0.00
ATOM 92 H3' A 3 27.940 30.640 17.560 1.00 0.00
ATOM 93 C2' A 3 27.850 32.480 16.450 1.00 0.00
ATOM 94 1H2' A 3 26.800 32.560 16.750 1.00 0.00
ATOM 95 O2' A 3 28.470 33.750 16.490 1.00 0.00
ATOM 96 2HO' A 3 28.690 33.880 17.420 1.00 0.00
ATOM 97 O3' A 3 29.030 32.090 18.530 1.00 0.00
ATOM 98 H3T A 3 29.320 31.390 19.130 1.00 0.00
ATOM 99 NA NA 1044 8.610 5.980 12.270 1.00 0.00
ATOM 100 NA NA 1045 12.860 24.670 21.430 1.00 0.00
ATOM 101 NA NA 1046 20.660 11.520 25.360 1.00 0.00
ATOM 102 NA NA 1047 35.010 21.740 4.430 1.00 0.00
ATOM 103 CL CL 1048 19.410 14.460 9.500 1.00 0.00
ATOM 104 CL CL 1049 13.720 22.390 12.960 1.00 0.00
TER
ENDMDL
111 changes: 111 additions & 0 deletions validation/AAA/traj10.pdb
Original file line number Diff line number Diff line change
@@ -0,0 +1,111 @@
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 40.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 36.222 36.222 36.222 60.00 60.00 90.00 P 1 1
MODEL 11
ATOM 1 O5' A 1 31.270 23.980 14.170 1.00 0.00
ATOM 2 H5T A 1 32.120 23.870 13.760 1.00 0.00
ATOM 3 C5' A 1 30.510 22.790 14.130 1.00 0.00
ATOM 4 1H5' A 1 29.440 22.990 14.090 1.00 0.00
ATOM 5 2H5' A 1 30.620 22.400 15.140 1.00 0.00
ATOM 6 C4' A 1 31.110 21.820 13.110 1.00 0.00
ATOM 7 H4' A 1 31.080 22.250 12.110 1.00 0.00
ATOM 8 O4' A 1 32.380 21.320 13.500 1.00 0.00
ATOM 9 C1' A 1 32.110 19.970 13.780 1.00 0.00
ATOM 10 H1' A 1 32.390 19.480 12.850 1.00 0.00
ATOM 11 N9 A 1 33.000 19.600 14.900 1.00 0.00
ATOM 12 C8 A 1 33.810 20.560 15.450 1.00 0.00
ATOM 13 H8 A 1 34.140 21.420 14.890 1.00 0.00
ATOM 14 N7 A 1 34.050 20.430 16.720 1.00 0.00
ATOM 15 C5 A 1 33.320 19.300 17.070 1.00 0.00
ATOM 16 C6 A 1 33.360 18.440 18.180 1.00 0.00
ATOM 17 N6 A 1 33.990 18.980 19.230 1.00 0.00
ATOM 18 H61 A 1 34.400 19.880 19.030 1.00 0.00
ATOM 19 H62 A 1 33.960 18.660 20.190 1.00 0.00
ATOM 20 N1 A 1 32.680 17.290 18.180 1.00 0.00
ATOM 21 C2 A 1 32.100 16.970 17.030 1.00 0.00
ATOM 22 H2 A 1 31.340 16.220 17.170 1.00 0.00
ATOM 23 N3 A 1 32.090 17.570 15.850 1.00 0.00
ATOM 24 C4 A 1 32.740 18.750 15.950 1.00 0.00
ATOM 25 C3' A 1 30.050 20.730 13.050 1.00 0.00
ATOM 26 H3' A 1 29.090 21.060 13.440 1.00 0.00
ATOM 27 C2' A 1 30.630 19.760 14.080 1.00 0.00
ATOM 28 1H2' A 1 30.430 20.310 15.000 1.00 0.00
ATOM 29 O2' A 1 30.040 18.480 14.040 1.00 0.00
ATOM 30 2HO' A 1 30.730 17.860 14.290 1.00 0.00
ATOM 31 O3' A 1 30.100 19.930 11.890 1.00 0.00
ATOM 32 P A 2 29.060 20.070 10.670 1.00 0.00
ATOM 33 O1P A 2 29.010 18.840 9.850 1.00 0.00
ATOM 34 O2P A 2 29.370 21.410 10.110 1.00 0.00
ATOM 35 O5' A 2 27.760 20.060 11.620 1.00 0.00
ATOM 36 C5' A 2 26.510 19.550 11.220 1.00 0.00
ATOM 37 1H5' A 2 26.450 18.490 10.950 1.00 0.00
ATOM 38 2H5' A 2 26.290 20.180 10.360 1.00 0.00
ATOM 39 C4' A 2 25.380 19.790 12.220 1.00 0.00
ATOM 40 H4' A 2 24.410 19.470 11.820 1.00 0.00
ATOM 41 O4' A 2 25.520 18.800 13.210 1.00 0.00
ATOM 42 C1' A 2 24.820 19.310 14.320 1.00 0.00
ATOM 43 H1' A 2 23.980 18.620 14.440 1.00 0.00
ATOM 44 N9 A 2 25.660 19.210 15.530 1.00 0.00
ATOM 45 C8 A 2 25.700 18.040 16.240 1.00 0.00
ATOM 46 H8 A 2 24.930 17.290 16.090 1.00 0.00
ATOM 47 N7 A 2 26.670 17.950 17.100 1.00 0.00
ATOM 48 C5 A 2 27.330 19.180 17.050 1.00 0.00
ATOM 49 C6 A 2 28.640 19.590 17.320 1.00 0.00
ATOM 50 N6 A 2 29.520 18.740 17.860 1.00 0.00
ATOM 51 H61 A 2 29.220 17.780 17.790 1.00 0.00
ATOM 52 H62 A 2 30.520 18.840 17.820 1.00 0.00
ATOM 53 N1 A 2 29.080 20.820 17.020 1.00 0.00
ATOM 54 C2 A 2 28.240 21.510 16.260 1.00 0.00
ATOM 55 H2 A 2 28.670 22.480 16.060 1.00 0.00
ATOM 56 N3 A 2 27.160 21.090 15.630 1.00 0.00
ATOM 57 C4 A 2 26.670 19.940 16.120 1.00 0.00
ATOM 58 C3' A 2 25.120 21.170 12.820 1.00 0.00
ATOM 59 H3' A 2 26.050 21.700 13.020 1.00 0.00
ATOM 60 C2' A 2 24.290 20.710 14.020 1.00 0.00
ATOM 61 1H2' A 2 24.680 21.250 14.880 1.00 0.00
ATOM 62 O2' A 2 22.880 20.770 14.030 1.00 0.00
ATOM 63 2HO' A 2 22.630 21.400 13.350 1.00 0.00
ATOM 64 O3' A 2 24.520 21.950 11.820 1.00 0.00
ATOM 65 P A 3 23.960 23.370 12.330 1.00 0.00
ATOM 66 O1P A 3 23.580 23.380 13.760 1.00 0.00
ATOM 67 O2P A 3 22.900 23.750 11.370 1.00 0.00
ATOM 68 O5' A 3 25.260 24.280 12.040 1.00 0.00
ATOM 69 C5' A 3 25.450 25.030 10.860 1.00 0.00
ATOM 70 1H5' A 3 24.770 25.860 11.040 1.00 0.00
ATOM 71 2H5' A 3 25.000 24.550 9.990 1.00 0.00
ATOM 72 C4' A 3 26.910 25.420 10.630 1.00 0.00
ATOM 73 H4' A 3 26.950 25.980 9.700 1.00 0.00
ATOM 74 O4' A 3 27.380 26.190 11.710 1.00 0.00
ATOM 75 C1' A 3 28.470 25.580 12.350 1.00 0.00
ATOM 76 H1' A 3 29.220 26.370 12.260 1.00 0.00
ATOM 77 N9 A 3 28.060 25.300 13.740 1.00 0.00
ATOM 78 C8 A 3 27.200 24.330 14.190 1.00 0.00
ATOM 79 H8 A 3 26.580 23.620 13.660 1.00 0.00
ATOM 80 N7 A 3 27.080 24.460 15.480 1.00 0.00
ATOM 81 C5 A 3 27.760 25.630 15.800 1.00 0.00
ATOM 82 C6 A 3 28.090 26.270 17.000 1.00 0.00
ATOM 83 N6 A 3 27.620 25.890 18.200 1.00 0.00
ATOM 84 H61 A 3 27.040 25.070 18.200 1.00 0.00
ATOM 85 H62 A 3 27.700 26.450 19.030 1.00 0.00
ATOM 86 N1 A 3 28.630 27.500 17.000 1.00 0.00
ATOM 87 C2 A 3 29.100 27.970 15.860 1.00 0.00
ATOM 88 H2 A 3 29.600 28.920 15.920 1.00 0.00
ATOM 89 N3 A 3 28.900 27.450 14.650 1.00 0.00
ATOM 90 C4 A 3 28.210 26.280 14.690 1.00 0.00
ATOM 91 C3' A 3 27.700 24.110 10.690 1.00 0.00
ATOM 92 H3' A 3 27.260 23.200 11.100 1.00 0.00
ATOM 93 C2' A 3 28.970 24.440 11.470 1.00 0.00
ATOM 94 1H2' A 3 29.430 23.700 12.120 1.00 0.00
ATOM 95 O2' A 3 30.020 24.880 10.620 1.00 0.00
ATOM 96 2HO' A 3 29.830 25.130 9.720 1.00 0.00
ATOM 97 O3' A 3 28.200 23.700 9.430 1.00 0.00
ATOM 98 H3T A 3 29.130 23.480 9.520 1.00 0.00
ATOM 99 NA NA 1044 12.670 4.950 23.150 1.00 0.00
ATOM 100 NA NA 1045 20.510 29.590 16.640 1.00 0.00
ATOM 101 NA NA 1046 24.670 24.140 15.750 1.00 0.00
ATOM 102 NA NA 1047 14.250 11.500 11.900 1.00 0.00
ATOM 103 CL CL 1048 15.090 12.210 9.460 1.00 0.00
ATOM 104 CL CL 1049 35.620 20.690 3.530 1.00 0.00
TER
ENDMDL
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