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droplet simulation results for ANI1ccx and ANI2x
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wiederm
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Mar 24, 2021
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data/results/AFE_droplet/AlchemicalANI1ccx_droplet_rfe_results_in_kT_100ps_300snapshots.csv
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,355 @@ | ||
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| molDWRow_504, 5.551185566975138, 0.32023561351802243 | ||
| molDWRow_51, 9.22821716404624, 0.32415332235681876 | ||
| molDWRow_509, 0.4742603340078322, 0.3419239992502718 | ||
| molDWRow_511, -0.8413573093643008, 0.34476058865747533 | ||
| molDWRow_512, 5.503665856945779, 0.383133559434208 | ||
| molDWRow_514, 22.102686691931517, 0.3492301536239048 | ||
| molDWRow_52, 6.7370896282925985, 0.36426850957337015 | ||
| molDWRow_54, 8.248724907557857, 0.3340159359143417 | ||
| molDWRow_562, 7.640445307026413, 0.3291782267039063 | ||
| molDWRow_53, -0.7677336056533539, 0.3417536582766335 | ||
| molDWRow_559, -1.8983923570792598, 0.36893610982398184 | ||
| molDWRow_551, 7.960524804881899, 0.3552115573530214 | ||
| molDWRow_555, -3.600084412751132, 0.35501458559870397 | ||
| molDWRow_567, -5.247169455550193, 0.33312581088991017 | ||
| molDWRow_560, 8.83457670728449, 0.3159790614685608 | ||
| molDWRow_558, 2.4389121718939553, 0.3346723845673049 | ||
| molDWRow_516, 24.724920762738996, 0.34825615213665556 | ||
| molDWRow_572, 13.35856237255932, 0.35541116845404325 | ||
| molDWRow_549, 0.925034105713741, 0.32584951034205134 | ||
| molDWRow_563, -1.5938559735141906, 0.36756784623425826 | ||
| molDWRow_525, -3.560048136871571, 0.3633929925913202 | ||
| molDWRow_564, 3.1465126946062885, 0.3411775703788191 | ||
| molDWRow_57, 11.785444138546596, 0.32887108195296355 | ||
| molDWRow_552, 2.250566162115401, 0.35093586910561786 | ||
| molDWRow_554, 4.263386988989086, 0.3669457634261438 | ||
| molDWRow_565, 4.750689318298269, 0.31993113718958677 | ||
| molDWRow_561, 0.41499559583450374, 0.35493003197273304 | ||
| molDWRow_521, 2.3864266834059187, 0.32116979619864844 | ||
| molDWRow_574, 11.037435784800124, 0.32903813203943394 | ||
| molDWRow_566, 5.339928878501453, 0.34904777891690014 | ||
| molDWRow_573, 1.9271181301139846, 0.35536107129339933 | ||
| molDWRow_579, 0.6576428916746604, 0.3470818382557979 | ||
| molDWRow_578, 8.349597860071917, 0.4267084988133574 | ||
| molDWRow_584, -4.3890667800710155, 0.35523959609619554 | ||
| molDWRow_58, 10.601563278629659, 0.3404091949574304 | ||
| molDWRow_575, 0.504300735941916, 0.3429199895851944 | ||
| molDWRow_583, 7.5762268155262475, 0.37398241938299526 | ||
| molDWRow_592, -3.925816990470941, 0.34322403196136925 | ||
| molDWRow_59, 15.235798072019081, 0.3604675652335238 | ||
| molDWRow_591, 0.6846426502112442, 0.34404065834474507 | ||
| molDWRow_598, -3.2907572499923425, 0.330041039889116 | ||
| molDWRow_590, -2.9073029124127734, 0.3449281192457206 | ||
| molDWRow_595, 6.3257392161847115, 0.34608536286784863 | ||
| molDWRow_594, -0.11878295627745405, 0.364314773762259 | ||
| molDWRow_596, -0.8230157997809577, 0.3168680973592733 | ||
| molDWRow_599, 4.083004146586419, 0.3128063491470025 | ||
| molDWRow_593, 4.760868932947641, 0.33310836642929087 | ||
| molDWRow_600, 1.4754976017281356, 0.3486823972839001 | ||
| molDWRow_610, -1.8912710322695068, 0.32809600805901645 | ||
| molDWRow_608, 0.3652939553392551, 0.348274745074315 | ||
| molDWRow_602, -2.1502568758407916, 0.3438870623450838 | ||
| molDWRow_607, 9.601716240979167, 0.3216462162307497 | ||
| molDWRow_609, 4.986294316133998, 0.3281697212129815 | ||
| molDWRow_614, 1.9928458779307698, 0.3530272480202736 | ||
| molDWRow_630, -5.859180036808071, 0.33741873298496927 | ||
| molDWRow_613, 7.207697391635247, 0.3230870472332708 | ||
| molDWRow_629, -6.498272175060092, 0.3193271917819543 | ||
| molDWRow_601, 6.6963365153037735, 0.32223223698960596 | ||
| molDWRow_597, 16.229644186697897, 0.37721695253805426 | ||
| molDWRow_631, -7.143634414267276, 0.4292426040657889 | ||
| molDWRow_634, -1.5349770430467586, 0.31961653750419017 | ||
| molDWRow_619, -5.123265167618748, 0.33921389208400443 | ||
| molDWRow_632, 5.864158395609859, 0.3738578858110097 | ||
| molDWRow_620, -15.294027594674105, 0.3636172963063044 | ||
| molDWRow_66, -6.367026295478868, 0.33500648007205297 | ||
| molDWRow_644, -7.806443653868151, 0.33990789758201556 | ||
| molDWRow_649, 4.852469742442045, 0.3739446415202652 | ||
| molDWRow_67, -1.354451915222457, 0.33350866774711097 | ||
| molDWRow_68, -4.52804658564987, 0.32607247652117893 | ||
| molDWRow_708, -1.6949160154479932, 0.3187266549540388 | ||
| molDWRow_77, 26.47696347705341, 0.31831935522224153 | ||
| molDWRow_78, 17.93023092487497, 0.3380100178179271 | ||
| molDWRow_735, 9.741002475842723, 0.34889382126884677 | ||
| molDWRow_948, -5.0937473736747325, 0.3275499986448581 | ||
| molDWRow_919, 8.03946106497273, 0.35357631510653814 | ||
| molDWRow_967, -0.24244777858674027, 0.30647555914647406 | ||
| molDWRow_933, 0.6673135832688084, 0.3725481977744039 | ||
| molDWRow_79, 23.160824512956246, 0.3761002838090242 | ||
| molDWRow_916, 1.8284573575046856, 0.31161342326854546 | ||
| molDWRow_84, 3.9945668485176613, 0.3249617197217088 | ||
| molDWRow_853, 8.856788990964384, 0.35482619422108885 | ||
| molDWRow_81, 13.40080238873497, 0.3589808874688606 | ||
| molDWRow_973, -29.108022593221428, 0.3373613477511749 | ||
| molDWRow_895, 8.102105934106152, 0.3326703070459235 | ||
| molDWRow_80, 23.621820503692444, 0.3327804146140548 | ||
| molDWRow_974, -19.95784330004097, 0.32841259171258586 | ||
| molDWRow_954, -3.0698758251109135, 0.3636230463142362 | ||
| molDWRow_85, 3.9403619951826885, 0.33752036152562964 | ||
| molDWRow_975, -22.947989707779577, 0.3389059249792726 | ||
| molDWRow_983, -8.693574748987405, 0.3173350112729319 | ||
| molDWRow_979, -20.442040914651248, 0.34579877124661423 | ||
| molDWRow_985, 2.5696281082080707, 0.3382298595901864 | ||
| molDWRow_984, -7.172233665290967, 0.29899257918886696 | ||
| molDWRow_982, -6.752965513661109, 0.3287788356450288 | ||
| molDWRow_987, -0.4238325822086013, 0.30545090651103546 | ||
| molDWRow_980, -21.507563514415814, 0.35581254361223563 | ||
| molDWRow_978, -17.700838333008843, 0.3478685602574551 | ||
| molDWRow_995, -5.6769100854667975, 0.33292993621681416 | ||
| molDWRow_986, -4.326820915576209, 0.32193946398664186 | ||
| molDWRow_999, -13.032205391701144, 0.3100191622450309 | ||
| molDWRow_997, -11.296182012275183, 0.3182964137886358 | ||
| molDWRow_996, -1.7113724871918992, 0.3202106853748585 | ||
| molDWRow_1250, -2.3309042192377323, 0.3140238920825296 | ||
| molDWRow_981, -12.601704794855678, 0.44173175229041783 |
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