diff --git a/regtest/isdb/rt-noe-mi/COLVAR.reference b/regtest/isdb/rt-noe-mi/COLVAR.reference index 9fa3d27d1d64750668a6afce6bed7106f41ac144..d5c5b125e983a0de7f93b0b140f7026e402ee812 100644 --- a/regtest/isdb/rt-noe-mi/COLVAR.reference +++ b/regtest/isdb/rt-noe-mi/COLVAR.reference @@ -1,13 +1,13 @@ -#! FIELDS time prova.noe_0 prova.noe_1 prova.exp_0 prova.exp_1 prova.score prova.offset prova.acceptScale prova.acceptSigma prova.sigmaMean prova.sigma mi.bias mi.offset mi.acceptScale mi.acceptSigma mi.sigmaMean mi.sigma - 0.000000 4.193510 26.154650 10.000000 50.000000 679.722719 1.000000 1.000000 1.000000 1.000000 0.000000 679.722719 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.050000 3.536670 9.903690 10.000000 50.000000 1943.550487 1.000000 1.000000 1.000000 1.000000 0.000000 1943.550487 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.100000 5.245561 11.461500 10.000000 50.000000 1775.014770 1.000000 1.000000 1.000000 1.000000 0.000000 1775.014770 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.150000 10.025410 10.922209 10.000000 50.000000 1809.604832 1.000000 1.000000 1.000000 1.000000 0.000000 1809.604832 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.200000 11.568763 107.170189 10.000000 50.000000 4228.364674 1.000000 1.000000 1.000000 1.000000 0.000000 4228.364674 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.250000 11.333972 50.704210 10.000000 50.000000 10.416057 1.000000 1.000000 1.000000 1.000000 0.000000 10.416057 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.300000 20.853236 62.191624 10.000000 50.000000 392.257379 1.000000 1.000000 1.000000 1.000000 0.000000 392.257379 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.350000 10.399861 27.869439 10.000000 50.000000 559.305807 1.000000 1.000000 1.000000 1.000000 0.000000 559.305807 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.400000 7.041215 72.129687 10.000000 50.000000 671.998828 1.000000 1.000000 1.000000 1.000000 0.000000 671.998828 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.450000 8.805473 39.779555 10.000000 50.000000 106.077295 1.000000 1.000000 1.000000 1.000000 0.000000 106.077295 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.500000 2.611249 16.087861 10.000000 50.000000 1401.849524 1.000000 1.000000 1.000000 1.000000 0.000000 1401.849524 1.000000 1.000000 1.000000 1.000000 0.000000 - 0.550000 8.222947 33.982767 10.000000 50.000000 282.011310 1.000000 1.000000 1.000000 1.000000 0.000000 282.011310 1.000000 1.000000 1.000000 1.000000 0.000000 +#! FIELDS time prova.score mi.bias prova3.score mi2.bias + 0.000000 679.722719 679.722719 0.000000 0.000000 + 0.050000 1943.550487 1943.550487 329.907600 329.907600 + 0.100000 1775.014770 1775.014770 270.630076 270.630076 + 0.150000 1809.604832 1809.604832 331.794820 331.794820 + 0.200000 4228.364674 4228.364674 8253.656692 8253.656692 + 0.250000 10.416057 10.416057 815.233597 815.233597 + 0.300000 392.257379 392.257379 1965.800728 1965.800728 + 0.350000 559.305807 559.305807 51.706769 51.706769 + 0.400000 671.998828 671.998828 2646.260645 2646.260645 + 0.450000 106.077295 106.077295 258.049622 258.049622 + 0.500000 1401.849524 1401.849524 129.510776 129.510776 + 0.550000 282.011310 282.011310 96.675304 96.675304 diff --git a/regtest/isdb/rt-noe-mi/deriv.reference b/regtest/isdb/rt-noe-mi/deriv.reference index 54758f30dec2cf48ac87cbd234ebf4bdd15115dc..49da39a23cedb35367f595b1d4aeb9ac3c8668b4 100644 --- a/regtest/isdb/rt-noe-mi/deriv.reference +++ b/regtest/isdb/rt-noe-mi/deriv.reference @@ -1,325 +1,325 @@ -#! FIELDS time parameter prova.score - 0.000000 0 -97.303 - 0.000000 1 111.578 - 0.000000 2 -15.333 - 0.000000 3 -176.802 - 0.000000 4 154.764 - 0.000000 5 17.816 - 0.000000 6 -12358.981 - 0.000000 7 9194.912 - 0.000000 8 -278.714 - 0.000000 9 97.303 - 0.000000 10 -111.578 - 0.000000 11 15.333 - 0.000000 12 176.802 - 0.000000 13 -154.764 - 0.000000 14 -17.816 - 0.000000 15 12358.981 - 0.000000 16 -9194.912 - 0.000000 17 278.714 - 0.000000 18 -5907.686 - 0.000000 19 4429.473 - 0.000000 20 -127.733 - 0.000000 21 4429.473 - 0.000000 22 -3331.110 - 0.000000 23 96.985 - 0.000000 24 -127.733 - 0.000000 25 96.985 - 0.000000 26 -5.246 - 0.050000 0 123.408 - 0.050000 1 -88.637 - 0.050000 2 -120.597 - 0.050000 3 88.767 - 0.050000 4 -103.718 - 0.050000 5 -89.324 - 0.050000 6 5826.440 - 0.050000 7 -5272.667 - 0.050000 8 -3219.351 - 0.050000 9 -123.408 - 0.050000 10 88.637 - 0.050000 11 120.597 - 0.050000 12 -88.767 - 0.050000 13 103.718 - 0.050000 14 89.324 - 0.050000 15 -5826.440 - 0.050000 16 5272.667 - 0.050000 17 3219.351 - 0.050000 18 -2830.425 - 0.050000 19 2560.115 - 0.050000 20 1608.603 - 0.050000 21 2560.115 - 0.050000 22 -2320.562 - 0.050000 23 -1454.754 - 0.050000 24 1608.603 - 0.050000 25 -1454.754 - 0.050000 26 -933.000 - 0.100000 0 -209.249 - 0.100000 1 52.954 - 0.100000 2 -103.471 - 0.100000 3 -143.942 - 0.100000 4 19.450 - 0.100000 5 -39.819 - 0.100000 6 -8902.412 - 0.100000 7 3373.973 - 0.100000 8 -1686.987 - 0.100000 9 209.249 - 0.100000 10 -52.954 - 0.100000 11 103.471 - 0.100000 12 143.942 - 0.100000 13 -19.450 - 0.100000 14 39.819 - 0.100000 15 8902.412 - 0.100000 16 -3373.973 - 0.100000 17 1686.987 - 0.100000 18 -5701.882 - 0.100000 19 2117.632 - 0.100000 20 -1131.004 - 0.100000 21 2117.632 - 0.100000 22 -794.714 - 0.100000 23 412.957 - 0.100000 24 -1131.004 - 0.100000 25 412.957 - 0.100000 26 -237.245 - 0.150000 0 -78.163 - 0.150000 1 150.946 - 0.150000 2 -74.303 - 0.150000 3 -23.505 - 0.150000 4 38.844 - 0.150000 5 -11.446 - 0.150000 6 5152.496 - 0.150000 7 -6465.823 - 0.150000 8 4195.465 - 0.150000 9 78.163 - 0.150000 10 -150.946 - 0.150000 11 74.303 - 0.150000 12 23.505 - 0.150000 13 -38.844 - 0.150000 14 11.446 - 0.150000 15 -5152.496 - 0.150000 16 6465.823 - 0.150000 17 -4195.465 - 0.150000 18 -1892.390 - 0.150000 19 2356.991 - 0.150000 20 -1541.029 - 0.150000 21 2356.991 - 0.150000 22 -2924.493 - 0.150000 23 1918.628 - 0.150000 24 -1541.029 - 0.150000 25 1918.628 - 0.150000 26 -1253.541 - 0.200000 0 -212.425 - 0.200000 1 -111.639 - 0.200000 2 -90.976 - 0.200000 3 -303.023 - 0.200000 4 -265.314 - 0.200000 5 -99.678 - 0.200000 6 -127855.166 - 0.200000 7 -153736.420 - 0.200000 8 -36960.557 - 0.200000 9 212.425 - 0.200000 10 111.639 - 0.200000 11 90.976 - 0.200000 12 303.023 - 0.200000 13 265.314 - 0.200000 14 99.678 - 0.200000 15 127855.166 - 0.200000 16 153736.420 - 0.200000 17 36960.557 - 0.200000 18 37150.331 - 0.200000 19 44541.706 - 0.200000 20 10762.061 - 0.200000 21 44541.706 - 0.200000 22 53474.089 - 0.200000 23 12890.044 - 0.200000 24 10762.061 - 0.200000 25 12890.044 - 0.200000 26 3120.221 - 0.250000 0 -170.585 - 0.250000 1 313.651 - 0.250000 2 -156.491 - 0.250000 3 -134.571 - 0.250000 4 139.448 - 0.250000 5 -74.380 - 0.250000 6 -1298.589 - 0.250000 7 1739.430 - 0.250000 8 -1215.782 - 0.250000 9 170.585 - 0.250000 10 -313.651 - 0.250000 11 156.491 - 0.250000 12 134.571 - 0.250000 13 -139.448 - 0.250000 14 74.380 - 0.250000 15 1298.589 - 0.250000 16 -1739.430 - 0.250000 17 1215.782 - 0.250000 18 461.464 - 0.250000 19 -623.457 - 0.250000 20 407.642 - 0.250000 21 -623.457 - 0.250000 22 859.825 - 0.250000 23 -557.697 - 0.250000 24 407.642 - 0.250000 25 -557.697 - 0.250000 26 367.835 - 0.300000 0 879.797 - 0.300000 1 -1410.564 - 0.300000 2 1698.760 - 0.300000 3 1911.281 - 0.300000 4 -1292.944 - 0.300000 5 2998.545 - 0.300000 6 18466.035 - 0.300000 7 -4066.809 - 0.300000 8 15484.033 - 0.300000 9 -879.797 - 0.300000 10 1410.564 - 0.300000 11 -1698.760 - 0.300000 12 -1911.281 - 0.300000 13 1292.944 - 0.300000 14 -2998.545 - 0.300000 15 -18466.035 - 0.300000 16 4066.809 - 0.300000 17 -15484.033 - 0.300000 18 7778.075 - 0.300000 19 -2252.230 - 0.300000 20 7156.902 - 0.300000 21 -2252.230 - 0.300000 22 1121.764 - 0.300000 23 -2524.114 - 0.300000 24 7156.902 - 0.300000 25 -2524.114 - 0.300000 26 7077.699 - 0.350000 0 -48.611 - 0.350000 1 71.702 - 0.350000 2 -104.481 - 0.350000 3 -26.043 - 0.350000 4 82.807 - 0.350000 5 -165.360 - 0.350000 6 4216.599 - 0.350000 7 -2891.230 - 0.350000 8 14469.509 - 0.350000 9 48.611 - 0.350000 10 -71.702 - 0.350000 11 104.481 - 0.350000 12 26.043 - 0.350000 13 -82.807 - 0.350000 14 165.360 - 0.350000 15 -4216.599 - 0.350000 16 2891.230 - 0.350000 17 -14469.509 - 0.350000 18 -650.898 - 0.350000 19 430.774 - 0.350000 20 -2242.056 - 0.350000 21 430.774 - 0.350000 22 -262.231 - 0.350000 23 1478.736 - 0.350000 24 -2242.056 - 0.350000 25 1478.736 - 0.350000 26 -7682.440 - 0.400000 0 36.087 - 0.400000 1 -56.415 - 0.400000 2 -34.818 - 0.400000 3 90.852 - 0.400000 4 -144.592 - 0.400000 5 -131.188 - 0.400000 6 -16120.318 - 0.400000 7 35067.668 - 0.400000 8 33248.806 - 0.400000 9 -36.087 - 0.400000 10 56.415 - 0.400000 11 34.818 - 0.400000 12 -90.852 - 0.400000 13 144.592 - 0.400000 14 131.188 - 0.400000 15 16120.318 - 0.400000 16 -35067.668 - 0.400000 17 -33248.806 - 0.400000 18 2460.499 - 0.400000 19 -5376.098 - 0.400000 20 -5106.014 - 0.400000 21 -5376.098 - 0.400000 22 11732.331 - 0.400000 23 11137.550 - 0.400000 24 -5106.014 - 0.400000 25 11137.550 - 0.400000 26 10569.141 - 0.450000 0 15.898 - 0.450000 1 -5.129 - 0.450000 2 -18.742 - 0.450000 3 5.646 - 0.450000 4 -4.246 - 0.450000 5 -9.783 - 0.450000 6 4832.699 - 0.450000 7 -2302.981 - 0.450000 8 -8614.160 - 0.450000 9 -15.898 - 0.450000 10 5.129 - 0.450000 11 18.742 - 0.450000 12 -5.646 - 0.450000 13 4.246 - 0.450000 14 9.783 - 0.450000 15 -4832.699 - 0.450000 16 2302.981 - 0.450000 17 8614.160 - 0.450000 18 -1255.009 - 0.450000 19 597.570 - 0.450000 20 2232.877 - 0.450000 21 597.570 - 0.450000 22 -284.838 - 0.450000 23 -1063.774 - 0.450000 24 2232.877 - 0.450000 25 -1063.774 - 0.450000 26 -3975.107 - 0.500000 0 105.664 - 0.500000 1 -7.867 - 0.500000 2 -37.721 - 0.500000 3 177.722 - 0.500000 4 13.522 - 0.500000 5 -35.267 - 0.500000 6 12370.768 - 0.500000 7 1326.297 - 0.500000 8 -1930.432 - 0.500000 9 -105.664 - 0.500000 10 7.867 - 0.500000 11 37.721 - 0.500000 12 -177.722 - 0.500000 13 -13.522 - 0.500000 14 35.267 - 0.500000 15 -12370.768 - 0.500000 16 -1326.297 - 0.500000 17 1930.432 - 0.500000 18 -7881.585 - 0.500000 19 -824.571 - 0.500000 20 1253.647 - 0.500000 21 -824.571 - 0.500000 22 -89.252 - 0.500000 23 127.822 - 0.500000 24 1253.647 - 0.500000 25 127.822 - 0.500000 26 -203.139 - 0.550000 0 27.057 - 0.550000 1 -23.924 - 0.550000 2 -4.700 - 0.550000 3 83.682 - 0.550000 4 -57.708 - 0.550000 5 4.564 - 0.550000 6 12453.405 - 0.550000 7 -4814.129 - 0.550000 8 3267.967 - 0.550000 9 -27.057 - 0.550000 10 23.924 - 0.550000 11 4.700 - 0.550000 12 -83.682 - 0.550000 13 57.708 - 0.550000 14 -4.564 - 0.550000 15 -12453.405 - 0.550000 16 4814.129 - 0.550000 17 -3267.967 - 0.550000 18 -6330.234 - 0.550000 19 2468.639 - 0.550000 20 -1644.902 - 0.550000 21 2468.639 - 0.550000 22 -970.665 - 0.550000 23 635.291 - 0.550000 24 -1644.902 - 0.550000 25 635.291 - 0.550000 26 -432.301 +#! FIELDS time parameter prova.score prova3.score + 0.000000 0 -97.303 0.000 + 0.000000 1 111.578 0.000 + 0.000000 2 -15.333 0.000 + 0.000000 3 -176.802 0.000 + 0.000000 4 154.764 0.000 + 0.000000 5 17.816 0.000 + 0.000000 6 -12358.981 0.000 + 0.000000 7 9194.912 0.000 + 0.000000 8 -278.714 0.000 + 0.000000 9 97.303 0.000 + 0.000000 10 -111.578 0.000 + 0.000000 11 15.333 0.000 + 0.000000 12 176.802 0.000 + 0.000000 13 -154.764 0.000 + 0.000000 14 -17.816 0.000 + 0.000000 15 12358.981 0.000 + 0.000000 16 -9194.912 0.000 + 0.000000 17 278.714 0.000 + 0.000000 18 -5907.686 0.000 + 0.000000 19 4429.473 0.000 + 0.000000 20 -127.733 0.000 + 0.000000 21 4429.473 0.000 + 0.000000 22 -3331.110 0.000 + 0.000000 23 96.985 0.000 + 0.000000 24 -127.733 0.000 + 0.000000 25 96.985 0.000 + 0.000000 26 -5.246 0.000 + 0.050000 0 123.408 14.837 + 0.050000 1 -88.637 -10.657 + 0.050000 2 -120.597 -14.499 + 0.050000 3 88.767 10.672 + 0.050000 4 -103.718 -12.470 + 0.050000 5 -89.324 -10.739 + 0.050000 6 5826.440 2421.846 + 0.050000 7 -5272.667 -2191.662 + 0.050000 8 -3219.351 -1338.171 + 0.050000 9 -123.408 -14.837 + 0.050000 10 88.637 10.657 + 0.050000 11 120.597 14.499 + 0.050000 12 -88.767 -10.672 + 0.050000 13 103.718 12.470 + 0.050000 14 89.324 10.739 + 0.050000 15 -5826.440 -2421.846 + 0.050000 16 5272.667 2191.662 + 0.050000 17 3219.351 1338.171 + 0.050000 18 -2830.425 -1146.230 + 0.050000 19 2560.115 1037.131 + 0.050000 20 1608.603 638.711 + 0.050000 21 2560.115 1037.131 + 0.050000 22 -2320.562 -939.011 + 0.050000 23 -1454.754 -577.889 + 0.050000 24 1608.603 638.711 + 0.050000 25 -1454.754 -577.889 + 0.050000 26 -933.000 -358.226 + 0.100000 0 -209.249 58.635 + 0.100000 1 52.954 -14.839 + 0.100000 2 -103.471 28.994 + 0.100000 3 -143.942 40.335 + 0.100000 4 19.450 -5.450 + 0.100000 5 -39.819 11.158 + 0.100000 6 -8902.412 -3484.542 + 0.100000 7 3373.973 1320.625 + 0.100000 8 -1686.987 -660.313 + 0.100000 9 209.249 -58.635 + 0.100000 10 -52.954 14.839 + 0.100000 11 103.471 -28.994 + 0.100000 12 143.942 -40.335 + 0.100000 13 -19.450 5.450 + 0.100000 14 39.819 -11.158 + 0.100000 15 8902.412 3484.542 + 0.100000 16 -3373.973 -1320.625 + 0.100000 17 1686.987 660.313 + 0.100000 18 -5701.882 -2068.650 + 0.100000 19 2117.632 796.158 + 0.100000 20 -1131.004 -377.851 + 0.100000 21 2117.632 796.158 + 0.100000 22 -794.714 -303.942 + 0.100000 23 412.957 147.600 + 0.100000 24 -1131.004 -377.851 + 0.100000 25 412.957 147.600 + 0.100000 26 -237.245 -65.179 + 0.150000 0 -78.163 -444.544 + 0.150000 1 150.946 858.487 + 0.150000 2 -74.303 -422.591 + 0.150000 3 -23.505 -133.683 + 0.150000 4 38.844 220.920 + 0.150000 5 -11.446 -65.100 + 0.150000 6 5152.496 2061.177 + 0.150000 7 -6465.823 -2586.554 + 0.150000 8 4195.465 1678.332 + 0.150000 9 78.163 444.544 + 0.150000 10 -150.946 -858.487 + 0.150000 11 74.303 422.591 + 0.150000 12 23.505 133.683 + 0.150000 13 -38.844 -220.920 + 0.150000 14 11.446 65.100 + 0.150000 15 -5152.496 -2061.177 + 0.150000 16 6465.823 2586.554 + 0.150000 17 -4195.465 -1678.332 + 0.150000 18 -1892.390 -598.370 + 0.150000 19 2356.991 649.919 + 0.150000 20 -1541.029 -487.988 + 0.150000 21 2356.991 649.919 + 0.150000 22 -2924.493 -626.330 + 0.150000 23 1918.628 525.944 + 0.150000 24 -1541.029 -487.988 + 0.150000 25 1918.628 525.944 + 0.150000 26 -1253.541 -390.206 + 0.200000 0 -212.425 -609.901 + 0.200000 1 -111.639 -320.529 + 0.200000 2 -90.976 -261.203 + 0.200000 3 -303.023 -870.018 + 0.200000 4 -265.314 -761.750 + 0.200000 5 -99.678 -286.188 + 0.200000 6 -127855.166 -178068.104 + 0.200000 7 -153736.420 -214113.779 + 0.200000 8 -36960.557 -51476.187 + 0.200000 9 212.425 609.901 + 0.200000 10 111.639 320.529 + 0.200000 11 90.976 261.203 + 0.200000 12 303.023 870.018 + 0.200000 13 265.314 761.750 + 0.200000 14 99.678 286.188 + 0.200000 15 127855.166 178068.104 + 0.200000 16 153736.420 214113.779 + 0.200000 17 36960.557 51476.187 + 0.200000 18 37150.331 52130.959 + 0.200000 19 44541.706 62313.748 + 0.200000 20 10762.061 15134.949 + 0.200000 21 44541.706 62313.748 + 0.200000 22 53474.089 74686.426 + 0.200000 23 12890.044 18053.550 + 0.200000 24 10762.061 15134.949 + 0.200000 25 12890.044 18053.550 + 0.200000 26 3120.221 4401.387 + 0.250000 0 -170.585 -521.882 + 0.250000 1 313.651 959.572 + 0.250000 2 -156.491 -478.764 + 0.250000 3 -134.571 -411.700 + 0.250000 4 139.448 426.623 + 0.250000 5 -74.380 -227.556 + 0.250000 6 -1298.589 -18706.486 + 0.250000 7 1739.430 25056.900 + 0.250000 8 -1215.782 -17513.629 + 0.250000 9 170.585 521.882 + 0.250000 10 -313.651 -959.572 + 0.250000 11 156.491 478.764 + 0.250000 12 134.571 411.700 + 0.250000 13 -139.448 -426.623 + 0.250000 14 74.380 227.556 + 0.250000 15 1298.589 18706.486 + 0.250000 16 -1739.430 -25056.900 + 0.250000 17 1215.782 17513.629 + 0.250000 18 461.464 5409.020 + 0.250000 19 -623.457 -7261.584 + 0.250000 20 407.642 4989.468 + 0.250000 21 -623.457 -7261.584 + 0.250000 22 859.825 9802.343 + 0.250000 23 -557.697 -6718.977 + 0.250000 24 407.642 4989.468 + 0.250000 25 -557.697 -6718.977 + 0.250000 26 367.835 4629.044 + 0.300000 0 879.797 1236.554 + 0.300000 1 -1410.564 -1982.548 + 0.300000 2 1698.760 2387.608 + 0.300000 3 1911.281 2686.306 + 0.300000 4 -1292.944 -1817.234 + 0.300000 5 2998.545 4214.455 + 0.300000 6 18466.035 50445.649 + 0.300000 7 -4066.809 -11109.737 + 0.300000 8 15484.033 42299.394 + 0.300000 9 -879.797 -1236.554 + 0.300000 10 1410.564 1982.548 + 0.300000 11 -1698.760 -2387.608 + 0.300000 12 -1911.281 -2686.306 + 0.300000 13 1292.944 1817.234 + 0.300000 14 -2998.545 -4214.455 + 0.300000 15 -18466.035 -50445.649 + 0.300000 16 4066.809 11109.737 + 0.300000 17 -15484.033 -42299.394 + 0.300000 18 7778.075 20229.111 + 0.300000 19 -2252.230 -5213.011 + 0.300000 20 7156.902 17854.714 + 0.300000 21 -2252.230 -5213.011 + 0.300000 22 1121.764 2027.564 + 0.300000 23 -2524.114 -5264.501 + 0.300000 24 7156.902 17854.714 + 0.300000 25 -2524.114 -5264.501 + 0.300000 26 7077.699 16484.502 + 0.350000 0 -48.611 -215.517 + 0.350000 1 71.702 317.896 + 0.350000 2 -104.481 -463.223 + 0.350000 3 -26.043 -115.462 + 0.350000 4 82.807 367.128 + 0.350000 5 -165.360 -733.131 + 0.350000 6 4216.599 -342.186 + 0.350000 7 -2891.230 234.629 + 0.350000 8 14469.509 -1174.231 + 0.350000 9 48.611 215.517 + 0.350000 10 -71.702 -317.896 + 0.350000 11 104.481 463.223 + 0.350000 12 26.043 115.462 + 0.350000 13 -82.807 -367.128 + 0.350000 14 165.360 733.131 + 0.350000 15 -4216.599 342.186 + 0.350000 16 2891.230 -234.629 + 0.350000 17 -14469.509 1174.231 + 0.350000 18 -650.898 118.200 + 0.350000 19 430.774 -149.913 + 0.350000 20 -2242.056 368.100 + 0.350000 21 430.774 -149.913 + 0.350000 22 -262.231 249.726 + 0.350000 23 1478.736 -512.171 + 0.350000 24 -2242.056 368.100 + 0.350000 25 1478.736 -512.171 + 0.350000 26 -7682.440 1313.289 + 0.400000 0 36.087 -52.464 + 0.400000 1 -56.415 82.017 + 0.400000 2 -34.818 50.620 + 0.400000 3 90.852 -132.082 + 0.400000 4 -144.592 210.209 + 0.400000 5 -131.188 190.723 + 0.400000 6 -16120.318 -32042.467 + 0.400000 7 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0.550000 23 635.291 -328.102 + 0.550000 24 -1644.902 856.547 + 0.550000 25 635.291 -328.102 + 0.550000 26 -432.301 228.160 diff --git a/regtest/isdb/rt-noe-mi/plumed.dat b/regtest/isdb/rt-noe-mi/plumed.dat index 825b527622f4115e48b80e1662e611e0bf803443..67c02e7bb71fc5669c30c5ca8336fb916a81f585 100644 --- a/regtest/isdb/rt-noe-mi/plumed.dat +++ b/regtest/isdb/rt-noe-mi/plumed.dat @@ -11,6 +11,18 @@ TEMP=300 LABEL=prova ... NOE +NOE ... +GROUPA1=1,3 GROUPB1=20,20 NOEDIST1=10 +GROUPA2=3 GROUPB2=17 NOEDIST2=50 +DOSCORE +ADDOFFSET OFFSET_MAX=2 OFFSET_MIN=0 OFFSET0=1 DOFFSET=0 +SIGMA_MEAN0=1 +SIGMA0=0 DSIGMA=0 +NOISETYPE=GENERIC +TEMP=300 +LABEL=prova3 +... NOE + NOE ... GROUPA1=1,3 GROUPB1=20,20 GROUPA2=3 GROUPB2=17 @@ -28,5 +40,16 @@ TEMP=300 LABEL=mi ... -DUMPDERIVATIVES ARG=prova.score STRIDE=1 FILE=deriv FMT=%10.3f -PRINT ARG=prova.*,mi.* FILE=COLVAR STRIDE=1 +METAINFERENCE ... +ARG=prova2.noe_0,prova2.noe_1 +PARAMETERS=10,50 +ADDOFFSET OFFSET_MAX=2 OFFSET_MIN=0 OFFSET0=1 DOFFSET=0 +SIGMA_MEAN0=1 +SIGMA0=0 DSIGMA=0 +NOISETYPE=GENERIC +TEMP=300 +LABEL=mi2 +... + +DUMPDERIVATIVES ARG=prova.score,prova3.score STRIDE=1 FILE=deriv FMT=%10.3f +PRINT ARG=prova.score,mi.bias,prova3.score,mi2.bias FILE=COLVAR STRIDE=1