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fix: try to solve #87 for non-scala components #713

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Oct 15, 2024
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Original file line number Diff line number Diff line change
@@ -0,0 +1,32 @@
configuration {
step 20
dt 1.000000e+00
}

colvar {
name one
x ( -0.30360404081666 , -7.3012941347679e-05 , 0.95279828981212 )
}

colvar {
name group1
x ( 8.2839564797565 , 0.040334089702466 , -0.75469277487022 , 6.9330916258798 , -0.55188978329377 , -0.5769830051483 , 6.1553969711517 , -0.37594665090128 , 0.72983610650554 , 4.9492269022447 , -0.16331739498617 , 0.72235927156532 )
}

colvar {
name group2
x ( 6.8638035298209 , -0.26321917795372 , 1.9077241989278 , 6.1769195352621 , -0.1611081435099 , 3.1947897437904 , 5.3210770751533 , 1.0951579306264 , 3.3524452234051 , 4.1612311509276 , 1.0251600738253 , 3.6934589086536 )
}

colvar {
name fitting_group1
x ( 8.2839564797565 , 0.040334089702466 , -0.75469277487022 , 6.9330916258798 , -0.55188978329377 , -0.5769830051483 , 7.0480762025172 , -2.0513347736704 , -0.93377134820149 , 6.1553969711517 , -0.37594665090128 , 0.72983610650554 , 4.9492269022447 , -0.16331739498617 , 0.72235927156532 , 6.8638035298209 , -0.26321917795372 , 1.9077241989278 , 6.1769195352621 , -0.1611081435099 , 3.1947897437904 , 7.0809081020816 , -0.35496020632887 , 4.3146586251214 , 5.3210770751533 , 1.0951579306264 , 3.3524452234051 , 4.1612311509276 , 1.0251600738253 , 3.6934589086536 , 5.8432995748295 , 2.2535778944039 , 2.9902963417856 , 5.2384055225152 , 3.5783754026257 , 2.9215354050906 , 6.3223993673226 , 4.5011441587991 , 2.3655584831763 , 3.8818312912342 , 3.7064721784147 , 2.0444644100133 , 2.7920736373314 , 4.1608362314759 , 2.4877638737485 , 3.9386798899873 , 3.2395859717867 , 0.73126389979658 , 2.6624894551197 , 3.0062849992536 , -0.10369017207615 , 3.0530237576774 , 2.7050981729996 , -1.515126439405 , 1.5978477264343 , 2.1831908534433 , 0.4458975934194 , 0.37935536668417 , 2.5812137098021 , 0.51015292695301 , 2.0475904030464 , 1.0706502363152 , 1.069723927279 , 1.1690699177228 , 0.11658295312925 , 1.6974226380185 , 2.0431803877623 , -1.1033045581944 , 2.0106005316873 , 0.56210382605836 , 0.61178504571473 , 2.9428051810465 , -0.60199958586972 , 0.34968520789238 , 3.1615301713297 , 1.3167209916681 , 1.3457617287353 , 3.7754423945574 , 0.84267356054463 , 1.9787990415851 , 5.0254234233262 , 2.0796156959584 , 2.6878063101542 , 5.6821293955537 , -0.33739104868865 , 2.9146961524331 , 4.9679941584516 , -1.1371464701093 , 3.062469534534 , 5.8877740932039 , -0.51179726121506 , 3.5352900024754 , 3.8463150986082 , -1.5180503491383 , 4.5391900691402 , 3.4442608843563 , -0.69961559166787 , 5.4143954882994 , 2.4637912416459 , -2.7602287545827 , 3.8895007500064 , 2.8949751960402 , -3.8174896819283 , 4.5099047856922 , 2.8146284855071 , -2.6251714284554 , 2.6732886369457 , 2.4014323234568 , -3.7726963733907 , 1.8037184430191 , 1.9982779981764 , -3.3886595184775 , 0.88672154595831 , 0.87409788378727 , -4.3225504216986 , 1.0700082818202 , 3.2121699488068 , -5.4999729212229 , 0.81876098547252 , 3.3291853384002 , -3.3690633481624 , 0.69157744271515 , 4.2041288719456 , -3.7011250996533 , 0.046206366217123 , 5.434092539774 , -2.3903901778542 , -0.31709933730245 , 6.1701094743001 , -4.4618292827148 , 0.98680918149928 , 6.4395743693712 , -5.3588837067265 , 0.5981100423375 , 7.2179576344598 , -6.2383325096938 , 3.6054824579338 , 6.7336443061013 , -6.9602157879944 , 4.2977470185681 , 7.4756432850253 , -6.741403987979 , 3.1822575304318 , 5.5078493030856 , -4.1287524553974 , 2.2462119095443 , 6.4096637239512 , -4.8089365560512 , 3.2066271871716 , 7.2417022510827 , -4.0950888618816 , 4.5754896432564 , 7.2828123626203 )
}

restraint {
configuration {
step 20
name harmonic1
}
}

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