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Commit 1ef78b73 authored by carlocamilloni's avatar carlocamilloni
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rt-rj: again

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regtest/isdb/rt-jcouplings/COLVAR.reference
+ 1
− 6
View file @ 1ef78b73
#! FIELDS time jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 jccg.j_0 jncg.j_0
0.000000 -0.1652 -1.3392 -0.8407 -1.0040 -0.4584 5.6274 1.6060 1.4790 2.4450 2.0412 1.9476 1.4864 1.6907 0.3262
0.004000 -0.4316 -1.4846 -0.6968 -1.0248 -0.4884 9.2978 1.4935 1.5901 3.0153 2.1079 1.8960 1.5735 0.9543 0.5777
0.008000 -0.1650 -1.0562 -0.8768 -1.1161 -0.5053 5.1049 1.7282 1.8228 2.3212 1.6348 1.7013 1.6859 1.2376 0.5416
0.012000 -0.2030 -1.1211 -0.5016 -1.3651 -0.3044 7.0906 1.6890 1.6924 4.0043 1.9811 1.4810 2.1357 1.0597 0.7471
0.016000 -0.1712 -0.8696 -1.2677 -1.4925 -0.2898 6.1084 1.5346 2.3453 1.5066 3.2058 1.6041 2.2758 0.8731 0.6559
0.020000 -0.2616 -0.9495 -0.6123 -1.1157 -0.3685 2.5925 1.5065 2.0957 3.4108 1.4876 1.7022 1.6866 0.8834 0.6122
0.000000 -0.1847 -0.1836 -0.1856 -0.1844 -0.1855 4.0424 3.9824 4.0786 4.0124 4.0493 4.0527 4.0163 1.7641 0.8972
regtest/isdb/rt-jcouplings/config
+ 1
− 1
View file @ 1ef78b73
plumed_needs="cregex"
type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc"
arg="--plumed plumed.dat --mf_pdb peptide.pdb"
regtest/isdb/rt-jcouplings/deriv-jccg.reference
+ 27
− 162
View file @ 1ef78b73
#! FIELDS time parameter jccg.j_0
0.000000 0 -7.11
0.000000 1 6.22
0.000000 2 2.72
0.000000 3 7.11
0.000000 4 -6.22
0.000000 5 -2.72
0.000000 6 4.46
0.000000 7 -2.41
0.000000 8 4.34
0.000000 9 -4.46
0.000000 10 2.41
0.000000 11 -4.34
0.000000 12 -2.71
0.000000 13 -0.43
0.000000 14 -10.36
0.000000 15 2.71
0.000000 16 0.43
0.000000 17 10.36
0.000000 18 -0.59
0.000000 19 0.24
0.000000 20 -0.86
0.000000 21 0.24
0.000000 22 0.01
0.000000 23 0.81
0.000000 24 -0.86
0.000000 25 0.81
0.000000 26 0.58
0.004000 0 -7.87
0.004000 1 6.05
0.004000 2 5.94
0.004000 3 7.87
0.004000 4 -6.05
0.004000 5 -5.94
0.004000 6 7.11
0.004000 7 -5.06
0.004000 8 1.74
0.004000 9 -7.11
0.004000 10 5.06
0.004000 11 -1.74
0.004000 12 -8.14
0.004000 13 5.45
0.004000 14 -8.03
0.004000 15 8.14
0.004000 16 -5.45
0.004000 17 8.03
0.004000 18 -0.99
0.004000 19 0.71
0.004000 20 -0.14
0.004000 21 0.71
0.004000 22 -0.51
0.004000 23 0.19
0.004000 24 -0.14
0.004000 25 0.19
0.004000 26 1.50
0.008000 0 -7.41
0.008000 1 8.22
0.008000 2 4.89
0.008000 3 7.41
0.008000 4 -8.22
0.008000 5 -4.89
0.008000 6 6.28
0.008000 7 -4.65
0.008000 8 3.83
0.008000 9 -6.28
0.008000 10 4.65
0.008000 11 -3.83
0.008000 12 -7.17
0.008000 13 3.43
0.008000 14 -10.84
0.008000 15 7.17
0.008000 16 -3.43
0.008000 17 10.84
0.008000 18 -0.94
0.008000 19 0.74
0.008000 20 -0.43
0.008000 21 0.74
0.008000 22 -0.44
0.008000 23 0.80
0.008000 24 -0.43
0.008000 25 0.80
0.008000 26 1.38
0.012000 0 -8.24
0.012000 1 6.67
0.012000 2 5.43
0.012000 3 8.24
0.012000 4 -6.67
0.012000 5 -5.43
0.012000 6 6.46
0.012000 7 -4.40
0.012000 8 2.13
0.012000 9 -6.46
0.012000 10 4.40
0.012000 11 -2.13
0.012000 12 -7.59
0.012000 13 4.30
0.012000 14 -9.15
0.012000 15 7.59
0.012000 16 -4.30
0.012000 17 9.15
0.012000 18 -1.05
0.012000 19 0.71
0.012000 20 -0.34
0.012000 21 0.71
0.012000 22 -0.46
0.012000 23 0.44
0.012000 24 -0.34
0.012000 25 0.44
0.012000 26 1.51
0.016000 0 -7.84
0.016000 1 5.08
0.016000 2 6.24
0.016000 3 7.84
0.016000 4 -5.08
0.016000 5 -6.24
0.016000 6 7.50
0.016000 7 -4.00
0.016000 8 0.04
0.016000 9 -7.50
0.016000 10 4.00
0.016000 11 -0.04
0.016000 12 -8.87
0.016000 13 3.84
0.016000 14 -6.29
0.016000 15 8.87
0.016000 16 -3.84
0.016000 17 6.29
0.016000 18 -1.10
0.016000 19 0.60
0.016000 20 0.10
0.016000 21 0.60
0.016000 22 -0.30
0.016000 23 0.15
0.016000 24 0.10
0.016000 25 0.15
0.016000 26 1.40
0.020000 0 -7.13
0.020000 1 6.14
0.020000 2 6.59
0.020000 3 7.13
0.020000 4 -6.14
0.020000 5 -6.59
0.020000 6 6.52
0.020000 7 -5.47
0.020000 8 -0.36
0.020000 9 -6.52
0.020000 10 5.47
0.020000 11 0.36
0.020000 12 -7.47
0.020000 13 6.10
0.020000 14 -6.19
0.020000 15 7.47
0.020000 16 -6.10
0.020000 17 6.19
0.020000 18 -0.84
0.020000 19 0.71
0.020000 20 0.06
0.020000 21 0.71
0.020000 22 -0.59
0.020000 23 -0.02
0.020000 24 0.06
0.020000 25 -0.02
0.020000 26 1.43
0.000000 0 -11.55
0.000000 1 15.17
0.000000 2 6.22
0.000000 3 11.55
0.000000 4 -15.17
0.000000 5 -6.22
0.000000 6 -5.32
0.000000 7 -8.44
0.000000 8 5.05
0.000000 9 5.32
0.000000 10 8.44
0.000000 11 -5.05
0.000000 12 17.60
0.000000 13 5.72
0.000000 14 -13.57
0.000000 15 -17.60
0.000000 16 -5.72
0.000000 17 13.57
0.000000 18 -1.53
0.000000 19 1.05
0.000000 20 0.96
0.000000 21 1.05
0.000000 22 2.08
0.000000 23 -1.06
0.000000 24 0.96
0.000000 25 -1.06
0.000000 26 -0.55
regtest/isdb/rt-jcouplings/deriv-jhahn.reference
+ 135
− 810
View file @ 1ef78b73
This diff is collapsed.
regtest/isdb/rt-jcouplings/deriv-jhan.reference
+ 99
− 594
View file @ 1ef78b73
This diff is collapsed.
regtest/isdb/rt-jcouplings/deriv-jncg.reference
+ 27
− 162
View file @ 1ef78b73
#! FIELDS time parameter jncg.j_0
0.000000 0 0.23
0.000000 1 0.04
0.000000 2 0.89
0.000000 3 -0.23
0.000000 4 -0.04
0.000000 5 -0.89
0.000000 6 -0.10
0.000000 7 0.49
0.000000 8 -0.60
0.000000 9 0.10
0.000000 10 -0.49
0.000000 11 0.60
0.000000 12 -0.07
0.000000 13 -1.03
0.000000 14 0.22
0.000000 15 0.07
0.000000 16 1.03
0.000000 17 -0.22
0.000000 18 0.00
0.000000 19 0.03
0.000000 20 0.00
0.000000 21 0.03
0.000000 22 0.03
0.000000 23 0.11
0.000000 24 0.00
0.000000 25 0.11
0.000000 26 -0.03
0.004000 0 -4.33
0.004000 1 2.90
0.004000 2 -4.28
0.004000 3 4.33
0.004000 4 -2.90
0.004000 5 4.28
0.004000 6 3.25
0.004000 7 -5.80
0.004000 8 2.82
0.004000 9 -3.25
0.004000 10 5.80
0.004000 11 -2.82
0.004000 12 -1.74
0.004000 13 7.84
0.004000 14 -1.00
0.004000 15 1.74
0.004000 16 -7.84
0.004000 17 1.00
0.004000 18 -0.02
0.004000 19 -0.47
0.004000 20 -0.07
0.004000 21 -0.47
0.004000 22 0.14
0.004000 23 -0.48
0.004000 24 -0.07
0.004000 25 -0.48
0.004000 26 -0.12
0.008000 0 -3.47
0.008000 1 1.66
0.008000 2 -5.25
0.008000 3 3.47
0.008000 4 -1.66
0.008000 5 5.25
0.008000 6 2.23
0.008000 7 -4.67
0.008000 8 4.44
0.008000 9 -2.23
0.008000 10 4.67
0.008000 11 -4.44
0.008000 12 -0.70
0.008000 13 7.09
0.008000 14 -3.08
0.008000 15 0.70
0.008000 16 -7.09
0.008000 17 3.08
0.008000 18 -0.08
0.008000 19 -0.40
0.008000 20 0.00
0.008000 21 -0.40
0.008000 22 -0.08
0.008000 23 -0.53
0.008000 24 0.00
0.008000 25 -0.53
0.008000 26 0.16
0.012000 0 -4.23
0.012000 1 2.40
0.012000 2 -5.10
0.012000 3 4.23
0.012000 4 -2.40
0.012000 5 5.10
0.012000 6 3.32
0.012000 7 -5.19
0.012000 8 4.31
0.012000 9 -3.32
0.012000 10 5.19
0.012000 11 -4.31
0.012000 12 -2.50
0.012000 13 7.58
0.012000 14 -3.58
0.012000 15 2.50
0.012000 16 -7.58
0.012000 17 3.58
0.012000 18 0.01
0.012000 19 -0.40
0.012000 20 0.05
0.012000 21 -0.40
0.012000 22 -0.11
0.012000 23 -0.45
0.012000 24 0.05
0.012000 25 -0.45
0.012000 26 0.10
0.016000 0 -5.34
0.016000 1 2.31
0.016000 2 -3.79
0.016000 3 5.34
0.016000 4 -2.31
0.016000 5 3.79
0.016000 6 4.52
0.016000 7 -5.95
0.016000 8 2.77
0.016000 9 -4.52
0.016000 10 5.95
0.016000 11 -2.77
0.016000 12 -3.49
0.016000 13 8.30
0.016000 14 -1.74
0.016000 15 3.49
0.016000 16 -8.30
0.016000 17 1.74
0.016000 18 0.09
0.016000 19 -0.53
0.016000 20 0.01
0.016000 21 -0.53
0.016000 22 -0.06
0.016000 23 -0.41
0.016000 24 0.01
0.016000 25 -0.41
0.016000 26 -0.03
0.020000 0 -4.34
0.020000 1 3.54
0.020000 2 -3.60
0.020000 3 4.34
0.020000 4 -3.54
0.020000 5 3.60
0.020000 6 2.58
0.020000 7 -6.36
0.020000 8 2.07
0.020000 9 -2.58
0.020000 10 6.36
0.020000 11 -2.07
0.020000 12 -1.16
0.020000 13 8.59
0.020000 14 -0.83
0.020000 15 1.16
0.020000 16 -8.59
0.020000 17 0.83
0.020000 18 -0.15
0.020000 19 -0.48
0.020000 20 -0.13
0.020000 21 -0.48
0.020000 22 0.26
0.020000 23 -0.40
0.020000 24 -0.13
0.020000 25 -0.40
0.020000 26 -0.12
0.000000 0 -9.23
0.000000 1 -3.00
0.000000 2 7.11
0.000000 3 9.23
0.000000 4 3.00
0.000000 5 -7.11
0.000000 6 -0.07
0.000000 7 -3.35
0.000000 8 -6.43
0.000000 9 0.07
0.000000 10 3.35
0.000000 11 6.43
0.000000 12 9.20
0.000000 13 9.03
0.000000 14 4.68
0.000000 15 -9.20
0.000000 16 -9.03
0.000000 17 -4.68
0.000000 18 0.92
0.000000 19 0.64
0.000000 20 -0.05
0.000000 21 0.64
0.000000 22 0.16
0.000000 23 -0.59
0.000000 24 -0.05
0.000000 25 -0.59
0.000000 26 -1.08
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