diff --git a/regtest/multicolvar/rt25/derivatives.reference b/regtest/multicolvar/rt25/derivatives.reference index 10e58b83c011b08740ae51bf94def9247b5c04fc..d0cb13b2f5ad38a82bde4fdfa1bc20696a776816 100644 --- a/regtest/multicolvar/rt25/derivatives.reference +++ b/regtest/multicolvar/rt25/derivatives.reference @@ -1,526 +1,526 @@ -#! FIELDS time parameter c1 c1num - 0.000000 0 -0.0023 -0.0023 - 0.000000 1 0.0023 0.0023 - 0.000000 2 0.0008 0.0008 - 0.000000 3 -0.0027 -0.0027 - 0.000000 4 -0.0030 -0.0030 - 0.000000 5 -0.0010 -0.0010 - 0.000000 6 0.0126 0.0126 - 0.000000 7 0.0021 0.0021 - 0.000000 8 0.0006 0.0006 - 0.000000 9 -0.0076 -0.0076 - 0.000000 10 -0.0014 -0.0014 - 0.000000 11 -0.0004 -0.0004 - 0.000000 12 -0.1068 -0.1068 - 0.000000 13 -0.0978 -0.0978 - 0.000000 14 0.0943 0.0943 - 0.000000 15 0.0592 0.0592 - 0.000000 16 -0.0011 -0.0011 - 0.000000 17 -0.0556 -0.0556 - 0.000000 18 0.0234 0.0234 - 0.000000 19 0.1834 0.1834 - 0.000000 20 -0.0108 -0.0108 - 0.000000 21 0.0243 0.0243 - 0.000000 22 -0.0845 -0.0845 - 0.000000 23 -0.0279 -0.0279 - 0.000000 24 0.0377 0.0377 - 0.000000 25 -0.1134 -0.1134 - 0.000000 26 -0.0379 -0.0379 - 0.000000 27 0.0123 0.0123 - 0.000000 28 0.0956 0.0956 - 0.000000 29 -0.0118 -0.0118 - 0.000000 30 0.0879 0.0879 - 0.000000 31 -0.1220 -0.1220 - 0.000000 32 -0.0879 -0.0879 - 0.000000 33 -0.1379 -0.1379 - 0.000000 34 0.1399 0.1399 - 0.000000 35 0.1376 0.1376 - 0.000000 36 -0.1868 -0.1868 - 0.000000 37 0.1816 0.1816 - 0.000000 38 0.2145 0.2145 - 0.000000 39 -0.0037 -0.0037 - 0.000000 40 0.0112 0.0112 - 0.000000 41 -0.1880 -0.1880 - 0.000000 42 -0.0093 -0.0093 - 0.000000 43 0.0195 0.0195 - 0.000000 44 -0.2515 -0.2515 - 0.000000 45 0.1999 0.1999 - 0.000000 46 -0.2123 -0.2123 - 0.000000 47 0.2250 0.2250 - 0.000000 48 0.0481 0.0481 - 0.000000 49 -0.1259 -0.1259 - 0.000000 50 0.0384 0.0384 - 0.000000 51 -0.1440 -0.1440 - 0.000000 52 0.2683 0.2683 - 0.000000 53 -0.1172 -0.1172 - 0.000000 54 -0.0504 -0.0504 - 0.000000 55 0.0087 0.0087 - 0.000000 56 -0.0429 -0.0429 - 0.000000 57 0.1463 0.1463 - 0.000000 58 -0.1512 -0.1512 - 0.000000 59 0.1218 0.1218 - 0.000000 60 -0.0873 -0.0873 - 0.000000 61 -0.0686 -0.0686 - 0.000000 62 0.2131 0.2131 - 0.000000 63 0.0814 0.0814 - 0.000000 64 0.0863 0.0863 - 0.000000 65 -0.2416 -0.2416 - 0.000000 66 -0.1096 -0.1096 - 0.000000 67 0.0507 0.0507 - 0.000000 68 0.0043 0.0043 - 0.000000 69 0.1156 0.1156 - 0.000000 70 -0.0684 -0.0684 - 0.000000 71 0.0242 0.0242 - 0.000000 72 -0.9759 -0.9759 - 0.000000 73 -0.0191 -0.0191 - 0.000000 74 0.0303 0.0303 - 0.000000 75 1.3232 1.3232 - 0.000000 76 0.0240 0.0240 - 0.000000 77 -0.0463 -0.0463 - 0.000000 78 -0.6202 -0.6202 - 0.000000 79 -0.0184 -0.0184 - 0.000000 80 0.0024 0.0024 - 0.000000 81 0.2729 0.2729 - 0.000000 82 0.0135 0.0135 - 0.000000 83 0.0136 0.0136 - 0.000000 84 -0.2793 -0.2793 - 0.000000 85 -0.2587 -0.2587 - 0.000000 86 0.1898 0.1898 - 0.000000 87 0.4427 0.4427 - 0.000000 88 0.3809 0.3809 - 0.000000 89 -0.2772 -0.2772 - 0.000000 90 -0.3711 -0.3711 - 0.000000 91 -0.1266 -0.1266 - 0.000000 92 0.0760 0.0760 - 0.000000 93 0.2077 0.2077 - 0.000000 94 0.0044 0.0044 - 0.000000 95 0.0114 0.0114 - 0.000000 96 0.6933 0.6933 - 0.000000 97 -0.0140 -0.0140 - 0.000000 98 -0.4462 -0.4462 - 0.000000 99 -0.0140 -0.0140 - 0.000000 100 -0.1875 -0.1875 - 0.000000 101 0.1721 0.1721 - 0.000000 102 -0.4462 -0.4462 - 0.000000 103 0.1721 0.1721 - 0.000000 104 -0.5058 -0.5058 - 0.005000 0 -0.0357 -0.0357 - 0.005000 1 0.0361 0.0361 - 0.005000 2 0.0121 0.0121 - 0.005000 3 -0.0497 -0.0497 - 0.005000 4 -0.0589 -0.0589 - 0.005000 5 -0.0187 -0.0187 - 0.005000 6 0.2092 0.2092 - 0.005000 7 0.0610 0.0610 - 0.005000 8 0.0181 0.0181 - 0.005000 9 -0.1238 -0.1238 - 0.005000 10 -0.0383 -0.0383 - 0.005000 11 -0.0114 -0.0114 - 0.005000 12 -0.0925 -0.0925 - 0.005000 13 -0.0866 -0.0866 - 0.005000 14 0.0795 0.0795 - 0.005000 15 0.0436 0.0436 - 0.005000 16 -0.0012 -0.0012 - 0.005000 17 -0.0413 -0.0413 - 0.005000 18 0.0315 0.0315 - 0.005000 19 0.1598 0.1598 - 0.005000 20 -0.0150 -0.0150 - 0.005000 21 0.0174 0.0174 - 0.005000 22 -0.0721 -0.0721 - 0.005000 23 -0.0232 -0.0232 - 0.005000 24 0.0415 0.0415 - 0.005000 25 -0.1253 -0.1253 - 0.005000 26 -0.0411 -0.0411 - 0.005000 27 0.0128 0.0128 - 0.005000 28 0.0978 0.0978 - 0.005000 29 -0.0114 -0.0114 - 0.005000 30 0.0953 0.0953 - 0.005000 31 -0.1353 -0.1353 - 0.005000 32 -0.0930 -0.0930 - 0.005000 33 -0.1495 -0.1495 - 0.005000 34 0.1628 0.1628 - 0.005000 35 0.1455 0.1455 - 0.005000 36 -0.1637 -0.1637 - 0.005000 37 0.1539 0.1539 - 0.005000 38 0.2042 0.2042 - 0.005000 39 -0.0092 -0.0092 - 0.005000 40 0.0225 0.0225 - 0.005000 41 -0.1675 -0.1675 - 0.005000 42 -0.0029 -0.0029 - 0.005000 43 0.0232 0.0232 - 0.005000 44 -0.2600 -0.2600 - 0.005000 45 0.1758 0.1758 - 0.005000 46 -0.1997 -0.1997 - 0.005000 47 0.2233 0.2233 - 0.005000 48 0.0603 0.0603 - 0.005000 49 -0.1435 -0.1435 - 0.005000 50 0.0408 0.0408 - 0.005000 51 -0.1671 -0.1671 - 0.005000 52 0.3054 0.3054 - 0.005000 53 -0.1170 -0.1170 - 0.005000 54 -0.0508 -0.0508 - 0.005000 55 0.0091 0.0091 - 0.005000 56 -0.0390 -0.0390 - 0.005000 57 0.1576 0.1576 - 0.005000 58 -0.1711 -0.1711 - 0.005000 59 0.1151 0.1151 - 0.005000 60 -0.1012 -0.1012 - 0.005000 61 -0.0710 -0.0710 - 0.005000 62 0.2224 0.2224 - 0.005000 63 0.0955 0.0955 - 0.005000 64 0.0843 0.0843 - 0.005000 65 -0.2424 -0.2424 - 0.005000 66 -0.1189 -0.1189 - 0.005000 67 0.0594 0.0594 - 0.005000 68 -0.0067 -0.0067 - 0.005000 69 0.1245 0.1245 - 0.005000 70 -0.0727 -0.0727 - 0.005000 71 0.0267 0.0267 - 0.005000 72 -1.2302 -1.2302 - 0.005000 73 0.0179 0.0179 - 0.005000 74 0.1828 0.1828 - 0.005000 75 1.6774 1.6774 - 0.005000 76 -0.0317 -0.0317 - 0.005000 77 -0.2673 -0.2673 - 0.005000 78 -0.7339 -0.7339 - 0.005000 79 -0.0097 -0.0097 - 0.005000 80 0.0588 0.0588 - 0.005000 81 0.2867 0.2867 - 0.005000 82 0.0235 0.0235 - 0.005000 83 0.0257 0.0257 - 0.005000 84 -0.2659 -0.2659 - 0.005000 85 -0.2550 -0.2550 - 0.005000 86 0.1537 0.1537 - 0.005000 87 0.4281 0.4281 - 0.005000 88 0.3637 0.3637 - 0.005000 89 -0.2142 -0.2142 - 0.005000 90 -0.3759 -0.3759 - 0.005000 91 -0.1141 -0.1141 - 0.005000 92 0.0422 0.0422 - 0.005000 93 0.2137 0.2137 - 0.005000 94 0.0055 0.0055 - 0.005000 95 0.0182 0.0182 - 0.005000 96 0.7206 0.7206 - 0.005000 97 0.0406 0.0406 - 0.005000 98 -0.4108 -0.4108 - 0.005000 99 0.0406 0.0406 - 0.005000 100 -0.1644 -0.1644 - 0.005000 101 0.1748 0.1748 - 0.005000 102 -0.4108 -0.4108 - 0.005000 103 0.1748 0.1748 - 0.005000 104 -0.5562 -0.5562 - 0.010000 0 -0.0878 -0.0878 - 0.010000 1 0.0941 0.0941 - 0.010000 2 0.0293 0.0293 - 0.010000 3 -0.1396 -0.1396 - 0.010000 4 -0.2010 -0.2010 - 0.010000 5 -0.0619 -0.0619 - 0.010000 6 0.5550 0.5550 - 0.010000 7 0.2748 0.2748 - 0.010000 8 0.0840 0.0840 - 0.010000 9 -0.3276 -0.3276 - 0.010000 10 -0.1680 -0.1680 - 0.010000 11 -0.0513 -0.0513 - 0.010000 12 -0.0737 -0.0737 - 0.010000 13 -0.0790 -0.0790 - 0.010000 14 0.0692 0.0692 - 0.010000 15 0.0283 0.0283 - 0.010000 16 0.0040 0.0040 - 0.010000 17 -0.0286 -0.0286 - 0.010000 18 0.0321 0.0321 - 0.010000 19 0.1328 0.1328 - 0.010000 20 -0.0225 -0.0225 - 0.010000 21 0.0134 0.0134 - 0.010000 22 -0.0577 -0.0577 - 0.010000 23 -0.0182 -0.0182 - 0.010000 24 0.0392 0.0392 - 0.010000 25 -0.1362 -0.1362 - 0.010000 26 -0.0422 -0.0422 - 0.010000 27 0.0200 0.0200 - 0.010000 28 0.0971 0.0971 - 0.010000 29 -0.0148 -0.0148 - 0.010000 30 0.0947 0.0947 - 0.010000 31 -0.1522 -0.1522 - 0.010000 32 -0.0947 -0.0947 - 0.010000 33 -0.1540 -0.1540 - 0.010000 34 0.1914 0.1914 - 0.010000 35 0.1516 0.1516 - 0.010000 36 -0.1499 -0.1499 - 0.010000 37 0.1475 0.1475 - 0.010000 38 0.1960 0.1960 - 0.010000 39 -0.0286 -0.0286 - 0.010000 40 0.0465 0.0465 - 0.010000 41 -0.1645 -0.1645 - 0.010000 42 0.0153 0.0153 - 0.010000 43 0.0061 0.0061 - 0.010000 44 -0.2523 -0.2523 - 0.010000 45 0.1633 0.1633 - 0.010000 46 -0.2001 -0.2001 - 0.010000 47 0.2208 0.2208 - 0.010000 48 0.0664 0.0664 - 0.010000 49 -0.1581 -0.1581 - 0.010000 50 0.0474 0.0474 - 0.010000 51 -0.1797 -0.1797 - 0.010000 52 0.3399 0.3399 - 0.010000 53 -0.1327 -0.1327 - 0.010000 54 -0.0480 -0.0480 - 0.010000 55 0.0176 0.0176 - 0.010000 56 -0.0391 -0.0391 - 0.010000 57 0.1612 0.1612 - 0.010000 58 -0.1994 -0.1994 - 0.010000 59 0.1245 0.1245 - 0.010000 60 -0.0725 -0.0725 - 0.010000 61 -0.0708 -0.0708 - 0.010000 62 0.2184 0.2184 - 0.010000 63 0.0633 0.0633 - 0.010000 64 0.0837 0.0837 - 0.010000 65 -0.2366 -0.2366 - 0.010000 66 -0.1075 -0.1075 - 0.010000 67 0.0513 0.0513 - 0.010000 68 -0.0042 -0.0042 - 0.010000 69 0.1167 0.1167 - 0.010000 70 -0.0642 -0.0642 - 0.010000 71 0.0223 0.0223 - 0.010000 72 0.2882 0.2882 - 0.010000 73 0.0151 0.0151 - 0.010000 74 -0.0540 -0.0540 - 0.010000 75 -0.1914 -0.1914 - 0.010000 76 -0.0155 -0.0155 - 0.010000 77 0.0481 0.0481 - 0.010000 78 0.0790 0.0790 - 0.010000 79 -0.0143 -0.0143 - 0.010000 80 0.0262 0.0262 - 0.010000 81 -0.1757 -0.1757 - 0.010000 82 0.0147 0.0147 - 0.010000 83 -0.0202 -0.0202 - 0.010000 84 -0.2260 -0.2260 - 0.010000 85 -0.2493 -0.2493 - 0.010000 86 0.1549 0.1549 - 0.010000 87 0.3591 0.3591 - 0.010000 88 0.3498 0.3498 - 0.010000 89 -0.2123 -0.2123 - 0.010000 90 -0.3374 -0.3374 - 0.010000 91 -0.1078 -0.1078 - 0.010000 92 0.0378 0.0378 - 0.010000 93 0.2044 0.2044 - 0.010000 94 0.0073 0.0073 - 0.010000 95 0.0195 0.0195 - 0.010000 96 0.3275 0.3275 - 0.010000 97 0.1241 0.1241 - 0.010000 98 -0.4037 -0.4037 - 0.010000 99 0.1241 0.1241 - 0.010000 100 0.0089 0.0089 - 0.010000 101 0.1813 0.1813 - 0.010000 102 -0.4037 -0.4037 - 0.010000 103 0.1813 0.1813 - 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0.020000 104 -0.2318 -0.2318 +#! FIELDS time parameter c1 + 0.000000 0 -0.0023 + 0.000000 1 0.0023 + 0.000000 2 0.0008 + 0.000000 3 -0.0027 + 0.000000 4 -0.0030 + 0.000000 5 -0.0010 + 0.000000 6 0.0126 + 0.000000 7 0.0021 + 0.000000 8 0.0006 + 0.000000 9 -0.0076 + 0.000000 10 -0.0014 + 0.000000 11 -0.0004 + 0.000000 12 -0.1068 + 0.000000 13 -0.0978 + 0.000000 14 0.0943 + 0.000000 15 0.0592 + 0.000000 16 -0.0011 + 0.000000 17 -0.0556 + 0.000000 18 0.0234 + 0.000000 19 0.1834 + 0.000000 20 -0.0108 + 0.000000 21 0.0243 + 0.000000 22 -0.0845 + 0.000000 23 -0.0279 + 0.000000 24 0.0377 + 0.000000 25 -0.1134 + 0.000000 26 -0.0379 + 0.000000 27 0.0123 + 0.000000 28 0.0956 + 0.000000 29 -0.0118 + 0.000000 30 0.0879 + 0.000000 31 -0.1220 + 0.000000 32 -0.0879 + 0.000000 33 -0.1379 + 0.000000 34 0.1399 + 0.000000 35 0.1376 + 0.000000 36 -0.1868 + 0.000000 37 0.1816 + 0.000000 38 0.2145 + 0.000000 39 -0.0037 + 0.000000 40 0.0112 + 0.000000 41 -0.1880 + 0.000000 42 -0.0093 + 0.000000 43 0.0195 + 0.000000 44 -0.2515 + 0.000000 45 0.1999 + 0.000000 46 -0.2123 + 0.000000 47 0.2250 + 0.000000 48 0.0481 + 0.000000 49 -0.1259 + 0.000000 50 0.0384 + 0.000000 51 -0.1440 + 0.000000 52 0.2683 + 0.000000 53 -0.1172 + 0.000000 54 -0.0504 + 0.000000 55 0.0087 + 0.000000 56 -0.0429 + 0.000000 57 0.1463 + 0.000000 58 -0.1512 + 0.000000 59 0.1218 + 0.000000 60 -0.0873 + 0.000000 61 -0.0686 + 0.000000 62 0.2131 + 0.000000 63 0.0814 + 0.000000 64 0.0863 + 0.000000 65 -0.2416 + 0.000000 66 -0.1096 + 0.000000 67 0.0507 + 0.000000 68 0.0043 + 0.000000 69 0.1156 + 0.000000 70 -0.0684 + 0.000000 71 0.0242 + 0.000000 72 -0.9759 + 0.000000 73 -0.0191 + 0.000000 74 0.0303 + 0.000000 75 1.3232 + 0.000000 76 0.0240 + 0.000000 77 -0.0463 + 0.000000 78 -0.6202 + 0.000000 79 -0.0184 + 0.000000 80 0.0024 + 0.000000 81 0.2729 + 0.000000 82 0.0135 + 0.000000 83 0.0136 + 0.000000 84 -0.2793 + 0.000000 85 -0.2587 + 0.000000 86 0.1898 + 0.000000 87 0.4427 + 0.000000 88 0.3809 + 0.000000 89 -0.2772 + 0.000000 90 -0.3711 + 0.000000 91 -0.1266 + 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0.005000 80 0.0588 + 0.005000 81 0.2867 + 0.005000 82 0.0235 + 0.005000 83 0.0257 + 0.005000 84 -0.2659 + 0.005000 85 -0.2550 + 0.005000 86 0.1537 + 0.005000 87 0.4281 + 0.005000 88 0.3637 + 0.005000 89 -0.2142 + 0.005000 90 -0.3759 + 0.005000 91 -0.1141 + 0.005000 92 0.0422 + 0.005000 93 0.2137 + 0.005000 94 0.0055 + 0.005000 95 0.0182 + 0.005000 96 0.7206 + 0.005000 97 0.0406 + 0.005000 98 -0.4108 + 0.005000 99 0.0406 + 0.005000 100 -0.1644 + 0.005000 101 0.1748 + 0.005000 102 -0.4108 + 0.005000 103 0.1748 + 0.005000 104 -0.5562 + 0.010000 0 -0.0878 + 0.010000 1 0.0941 + 0.010000 2 0.0293 + 0.010000 3 -0.1396 + 0.010000 4 -0.2010 + 0.010000 5 -0.0619 + 0.010000 6 0.5550 + 0.010000 7 0.2748 + 0.010000 8 0.0840 + 0.010000 9 -0.3276 + 0.010000 10 -0.1680 + 0.010000 11 -0.0513 + 0.010000 12 -0.0737 + 0.010000 13 -0.0790 + 0.010000 14 0.0692 + 0.010000 15 0.0283 + 0.010000 16 0.0040 + 0.010000 17 -0.0286 + 0.010000 18 0.0321 + 0.010000 19 0.1328 + 0.010000 20 -0.0225 + 0.010000 21 0.0134 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68 -0.0042 + 0.010000 69 0.1167 + 0.010000 70 -0.0642 + 0.010000 71 0.0223 + 0.010000 72 0.2882 + 0.010000 73 0.0151 + 0.010000 74 -0.0540 + 0.010000 75 -0.1914 + 0.010000 76 -0.0155 + 0.010000 77 0.0481 + 0.010000 78 0.0790 + 0.010000 79 -0.0143 + 0.010000 80 0.0262 + 0.010000 81 -0.1757 + 0.010000 82 0.0147 + 0.010000 83 -0.0202 + 0.010000 84 -0.2260 + 0.010000 85 -0.2493 + 0.010000 86 0.1549 + 0.010000 87 0.3591 + 0.010000 88 0.3498 + 0.010000 89 -0.2123 + 0.010000 90 -0.3374 + 0.010000 91 -0.1078 + 0.010000 92 0.0378 + 0.010000 93 0.2044 + 0.010000 94 0.0073 + 0.010000 95 0.0195 + 0.010000 96 0.3275 + 0.010000 97 0.1241 + 0.010000 98 -0.4037 + 0.010000 99 0.1241 + 0.010000 100 0.0089 + 0.010000 101 0.1813 + 0.010000 102 -0.4037 + 0.010000 103 0.1813 + 0.010000 104 -0.3364 + 0.015000 0 -0.1535 + 0.015000 1 0.1803 + 0.015000 2 0.0500 + 0.015000 3 -0.2381 + 0.015000 4 -0.5263 + 0.015000 5 -0.1521 + 0.015000 6 0.9632 + 0.015000 7 0.8844 + 0.015000 8 0.2606 + 0.015000 9 -0.5716 + 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56 -0.0402 + 0.015000 57 0.1578 + 0.015000 58 -0.2183 + 0.015000 59 0.1398 + 0.015000 60 -0.0302 + 0.015000 61 -0.0650 + 0.015000 62 0.1977 + 0.015000 63 0.0179 + 0.015000 64 0.0801 + 0.015000 65 -0.2225 + 0.015000 66 -0.0904 + 0.015000 67 0.0344 + 0.015000 68 0.0104 + 0.015000 69 0.1028 + 0.015000 70 -0.0494 + 0.015000 71 0.0144 + 0.015000 72 0.2761 + 0.015000 73 0.0238 + 0.015000 74 -0.0571 + 0.015000 75 -0.1910 + 0.015000 76 -0.0225 + 0.015000 77 0.0519 + 0.015000 78 0.0731 + 0.015000 79 -0.0147 + 0.015000 80 0.0284 + 0.015000 81 -0.1582 + 0.015000 82 0.0134 + 0.015000 83 -0.0232 + 0.015000 84 -0.1886 + 0.015000 85 -0.2341 + 0.015000 86 0.1574 + 0.015000 87 0.2953 + 0.015000 88 0.3230 + 0.015000 89 -0.2125 + 0.015000 90 -0.2987 + 0.015000 91 -0.0966 + 0.015000 92 0.0352 + 0.015000 93 0.1920 + 0.015000 94 0.0076 + 0.015000 95 0.0199 + 0.015000 96 0.0805 + 0.015000 97 0.1377 + 0.015000 98 -0.4185 + 0.015000 99 0.1377 + 0.015000 100 0.2115 + 0.015000 101 0.1624 + 0.015000 102 -0.4185 + 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0.020000 91 -0.0940 + 0.020000 92 0.0306 + 0.020000 93 0.1884 + 0.020000 94 0.0081 + 0.020000 95 0.0195 + 0.020000 96 -0.0480 + 0.020000 97 0.0463 + 0.020000 98 -0.4386 + 0.020000 99 0.0463 + 0.020000 100 0.2798 + 0.020000 101 0.1279 + 0.020000 102 -0.4386 + 0.020000 103 0.1279 + 0.020000 104 -0.2318 diff --git a/regtest/multicolvar/rt25/plumed.dat b/regtest/multicolvar/rt25/plumed.dat index a9fc93f014db3711a545e77e12569b9915a14888..ed370346031a361290ed3f767105e1650efd7fc3 100644 --- a/regtest/multicolvar/rt25/plumed.dat +++ b/regtest/multicolvar/rt25/plumed.dat @@ -10,20 +10,7 @@ ATOMS8=2,4,17,9 REFERENCE=1 LABEL=c1 ... -ALPHABETA ... -REFERENCE=1 -NUMERICAL_DERIVATIVES -LABEL=c1num -ATOMS1=1,3,6,10 -ATOMS2=2,4,7,9 -ATOMS3=3,5,6,7 -ATOMS4=2,1,3,4 -ATOMS5=12,14,17,19 -ATOMS6=22,24,27,29 -ATOMS7=21,20,5,9 -ATOMS8=2,4,17,9 -... -DUMPDERIVATIVES ARG=c1.*,c1num.* STRIDE=1 FILE=derivatives FMT=%8.4f +DUMPDERIVATIVES ARG=c1.* STRIDE=1 FILE=derivatives FMT=%8.4f RESTRAINT ARG=c1 AT=-2 KAPPA=0 SLOPE=1