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Commit c41e5b9e authored by gilgigilgil's avatar gilgigilgil Committed by Carlo Camilloni
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added j-coupling test

parent d72b21b9
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regtest/basic/rt75/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/basic/rt75/config 0 → 100644
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type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc"
regtest/basic/rt75/peptide.pdb 0 → 100644
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ATOM 1 N GLU 1 -0.130 2.450 -0.110 1.00 0.00
ATOM 2 H1 GLU 1 -0.830 2.960 0.400 1.00 0.00
ATOM 3 H2 GLU 1 0.640 2.250 0.490 1.00 0.00
ATOM 4 H3 GLU 1 0.180 3.000 -0.890 1.00 0.00
ATOM 5 CA GLU 1 -0.700 1.210 -0.600 1.00 0.00
ATOM 6 HA GLU 1 -1.470 1.450 -1.190 1.00 0.00
ATOM 7 CB GLU 1 0.360 0.470 -1.360 1.00 0.00
ATOM 8 HB1 GLU 1 0.280 -0.480 -1.060 1.00 0.00
ATOM 9 HB2 GLU 1 1.230 0.850 -1.020 1.00 0.00
ATOM 10 CG GLU 1 0.470 0.440 -2.890 1.00 0.00
ATOM 11 HG1 GLU 1 0.510 1.380 -3.230 1.00 0.00
ATOM 12 HG2 GLU 1 -0.330 -0.020 -3.260 1.00 0.00
ATOM 13 CD GLU 1 1.690 -0.270 -3.390 1.00 0.00
ATOM 14 OE1 GLU 1 2.820 0.140 -3.020 1.00 0.00
ATOM 15 OE2 GLU 1 1.480 -1.280 -4.120 1.00 0.00
ATOM 16 C GLU 1 -1.220 0.340 0.540 1.00 0.00
ATOM 17 O GLU 1 -0.520 -0.530 1.050 1.00 0.00
ATOM 18 N GLY 2 -2.430 0.560 0.960 1.00 0.00
ATOM 19 H GLY 2 -2.970 1.280 0.530 1.00 0.00
ATOM 20 CA GLY 2 -3.000 -0.220 2.060 1.00 0.00
ATOM 21 HA1 GLY 2 -2.420 -0.100 2.870 1.00 0.00
ATOM 22 HA2 GLY 2 -3.000 -1.180 1.790 1.00 0.00
ATOM 23 C GLY 2 -4.420 0.220 2.360 1.00 0.00
ATOM 24 O GLY 2 -4.960 1.130 1.730 1.00 0.00
ATOM 25 N ALA 3 -5.050 -0.390 3.320 1.00 0.00
ATOM 26 H ALA 3 -4.590 -1.130 3.820 1.00 0.00
ATOM 27 CA ALA 3 -6.420 -0.030 3.670 1.00 0.00
ATOM 28 HA ALA 3 -6.410 0.930 3.960 1.00 0.00
ATOM 29 CB ALA 3 -7.300 -0.190 2.470 1.00 0.00
ATOM 30 HB1 ALA 3 -8.240 0.060 2.710 1.00 0.00
ATOM 31 HB2 ALA 3 -6.970 0.410 1.740 1.00 0.00
ATOM 32 HB3 ALA 3 -7.270 -1.140 2.160 1.00 0.00
ATOM 33 C ALA 3 -6.940 -0.890 4.810 1.00 0.00
ATOM 34 O ALA 3 -6.240 -1.760 5.330 1.00 0.00
ATOM 35 N ALA 4 -8.150 -0.670 5.230 1.00 0.00
ATOM 36 H ALA 4 -8.700 0.040 4.800 1.00 0.00
ATOM 37 CA ALA 4 -8.720 -1.460 6.330 1.00 0.00
ATOM 38 HA ALA 4 -8.730 -2.410 6.040 1.00 0.00
ATOM 39 CB ALA 4 -7.860 -1.300 7.550 1.00 0.00
ATOM 40 HB1 ALA 4 -8.250 -1.830 8.300 1.00 0.00
ATOM 41 HB2 ALA 4 -6.940 -1.620 7.350 1.00 0.00
ATOM 42 HB3 ALA 4 -7.830 -0.330 7.810 1.00 0.00
ATOM 43 C ALA 4 -10.140 -1.020 6.630 1.00 0.00
ATOM 44 O ALA 4 -10.680 -0.110 6.000 1.00 0.00
ATOM 45 N TRP 5 -10.770 -1.630 7.590 1.00 0.00
ATOM 46 H TRP 5 -10.310 -2.360 8.090 1.00 0.00
ATOM 47 CA TRP 5 -12.150 -1.270 7.940 1.00 0.00
ATOM 48 HA TRP 5 -12.140 -0.310 8.230 1.00 0.00
ATOM 49 CB TRP 5 -13.020 -1.440 6.740 1.00 0.00
ATOM 50 HB1 TRP 5 -13.680 -2.160 6.960 1.00 0.00
ATOM 51 HB2 TRP 5 -12.430 -1.760 6.000 1.00 0.00
ATOM 52 CG TRP 5 -13.820 -0.330 6.170 1.00 0.00
ATOM 53 CD1 TRP 5 -13.700 0.200 4.910 1.00 0.00
ATOM 54 HD1 TRP 5 -13.070 -0.120 4.210 1.00 0.00
ATOM 55 NE1 TRP 5 -14.580 1.240 4.750 1.00 0.00
ATOM 56 HE1 TRP 5 -14.690 1.790 3.930 1.00 0.00
ATOM 57 CE2 TRP 5 -15.290 1.390 5.940 1.00 0.00
ATOM 58 CZ2 TRP 5 -16.300 2.260 6.300 1.00 0.00
ATOM 59 HZ2 TRP 5 -16.650 2.930 5.640 1.00 0.00
ATOM 60 CH2 TRP 5 -16.810 2.190 7.580 1.00 0.00
ATOM 61 HH2 TRP 5 -17.530 2.820 7.860 1.00 0.00
ATOM 62 CZ3 TRP 5 -16.330 1.230 8.490 1.00 0.00
ATOM 63 HZ3 TRP 5 -16.720 1.190 9.410 1.00 0.00
ATOM 64 CE3 TRP 5 -15.340 0.350 8.140 1.00 0.00
ATOM 65 HE3 TRP 5 -15.010 -0.330 8.800 1.00 0.00
ATOM 66 CD2 TRP 5 -14.820 0.420 6.850 1.00 0.00
ATOM 67 C TRP 5 -12.660 -2.130 9.090 1.00 0.00
ATOM 68 O TRP 5 -11.960 -2.990 9.610 1.00 0.00
ATOM 69 N ALA 6 -13.870 -1.910 9.500 1.00 0.00
ATOM 70 H ALA 6 -14.420 -1.200 9.060 1.00 0.00
ATOM 71 CA ALA 6 -14.440 -2.690 10.600 1.00 0.00
ATOM 72 HA ALA 6 -14.450 -3.650 10.320 1.00 0.00
ATOM 73 CB ALA 6 -13.590 -2.520 11.820 1.00 0.00
ATOM 74 HB1 ALA 6 -13.970 -3.050 12.580 1.00 0.00
ATOM 75 HB2 ALA 6 -12.660 -2.850 11.620 1.00 0.00
ATOM 76 HB3 ALA 6 -13.550 -1.560 12.070 1.00 0.00
ATOM 77 C ALA 6 -15.870 -2.260 10.900 1.00 0.00
ATOM 78 O ALA 6 -16.410 -1.360 10.260 1.00 0.00
ATOM 79 N ALA 7 -16.500 -2.870 11.860 1.00 0.00
ATOM 80 H ALA 7 -16.030 -3.590 12.370 1.00 0.00
ATOM 81 CA ALA 7 -17.870 -2.510 12.210 1.00 0.00
ATOM 82 HA ALA 7 -17.870 -1.550 12.490 1.00 0.00
ATOM 83 CB ALA 7 -18.750 -2.690 11.010 1.00 0.00
ATOM 84 HB1 ALA 7 -19.690 -2.450 11.240 1.00 0.00
ATOM 85 HB2 ALA 7 -18.420 -2.100 10.270 1.00 0.00
ATOM 86 HB3 ALA 7 -18.710 -3.640 10.710 1.00 0.00
ATOM 87 C ALA 7 -18.380 -3.370 13.360 1.00 0.00
ATOM 88 O ALA 7 -17.680 -4.230 13.880 1.00 0.00
ATOM 89 N SER 8 -19.600 -3.150 13.770 1.00 0.00
ATOM 90 H SER 8 -20.150 -2.450 13.330 1.00 0.00
ATOM 91 CA SER 8 -20.170 -3.930 14.880 1.00 0.00
ATOM 92 HA SER 8 -20.160 -4.890 14.600 1.00 0.00
ATOM 93 CB SER 8 -19.310 -3.750 16.100 1.00 0.00
ATOM 94 HB1 SER 8 -18.910 -2.830 16.060 1.00 0.00
ATOM 95 HB2 SER 8 -18.580 -4.430 16.060 1.00 0.00
ATOM 96 OG SER 8 -19.870 -3.860 17.400 1.00 0.00
ATOM 97 HG SER 8 -19.150 -3.710 18.080 1.00 0.00
ATOM 98 C SER 8 -21.590 -3.500 15.170 1.00 0.00
ATOM 99 O SER 8 -22.140 -2.600 14.530 1.00 0.00
ATOM 100 N SER 9 -22.220 -4.110 16.130 1.00 0.00
ATOM 101 H SER 9 -21.750 -4.830 16.640 1.00 0.00
ATOM 102 CA SER 9 -23.600 -3.750 16.480 1.00 0.00
ATOM 103 HA SER 9 -23.600 -2.790 16.760 1.00 0.00
ATOM 104 CB SER 9 -24.470 -3.940 15.270 1.00 0.00
ATOM 105 HB1 SER 9 -24.090 -4.690 14.730 1.00 0.00
ATOM 106 HB2 SER 9 -24.440 -3.100 14.740 1.00 0.00
ATOM 107 OG SER 9 -25.850 -4.240 15.420 1.00 0.00
ATOM 108 HG SER 9 -26.270 -4.330 14.510 1.00 0.00
ATOM 109 C SER 9 -24.110 -4.600 17.630 1.00 0.00
ATOM 110 OXT SER 9 -25.040 -4.470 17.970 1.00 0.00
ATOM 111 O SER 9 -23.400 -5.460 18.160 1.00 0.00
END
regtest/basic/rt75/trajectory.xtc 0 → 100644
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