Project ID: plumID:22.040
Source: ktr-meta-omi/plumed.dat
Originally used with PLUMED version: 2.8.0
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
=5259,5261,5270,5271,5272,5274,5289,5290,5291,5293,5303,5304,5305,5307,5317,5318,5319,5321,5336,5337,5338,5340,5346,5347,5348,5352,5360,5361,5362,5364,5380,5381,5382,5384,5392,5393,5394,5396,5407,5408,5409,5411,5423,5424,5425,5427,5443,5444,5445,5447,5456,5457,5458,5460,5466,5467,5468,5470,5480,5481,5482,5484,5504,5505,5506,5508,5524,5525,5526,5528,5534,5535,5536,5538,5545,5546,5547,5549,5561,5562,5563,5565,5582,5583,5584,5586,5592,5593,5594,5596,5616,5617,5618,5620,5630,5631,5632,5634,5654,5655,5656,5658,5676,5677,5678,5680,5700,5701,5702,5704,5719,5720,5721,5723,5730,5731,5732,5734,5744,5745,5746,5748,5754,5755,5756,5758,5770,5771,5772,5774,5780,5781,5782,5784,5792,5793,5794,5796,5813,5814,5815,5817,5824,5825,5826,5828,5840,5841,5842,5844,5859,5860,5861,5863,5880,5881,5882,5884,5894,5895,5896,5898,5913,5914,5915,5917,5923,5924,5925,5926,5937,5938,5939,5941,5957,5958,5959,5961,5977,5978,5979,5981,5991,5992,5993,5995,6011,6012,6013,6015,6033,6034,6035,6037,6043,6044,6045,6047,6064,6065,6066,6068,6071,6072,6073,6075,6087,6088,6089,6091,6098,6099,6100,6104,6112,6113,6114,6116,6126,6127,6128,6130,6148,6149,6150,6152,6167,6168,6169,6171,6181,6182,6183,6185,6193,6194,6195,6197,6212,6213,6214,6216,6222,6223,6224,6226,6242,6243,6244,6246,6256,6257,6258,6260,6270,6271,6272,6274,6286,6287,6288,6290,6307,6308,6309,6311,6317,6318,6319,6321,6329,6330,6331,6333,6340,6341,6342,6344,6360,6361,6362,6364,6376,6377,6378,6380,6395,6396,6397,6399,6419,6420,6421,6423,6426,6427,6428,6430,6438,6439,6440,6442,6453,6454,6455,6457,6469,6470,6471,6473,6493,6494,6495,6497,6510,6511,6512,6514,6529,6530,6531,6533,6539,6540,6541,6545,6553,6554,6555,6557,6560,6561,6562,6564,6577,6578,6579,6581,6591,6592,6593,6595,6598,6599,6600,6602,6612,6613,6614,6616,6631,6632,6633,6635,6641,6642,6643,6645,6653,6654,6655,6657,6674,6675,6676,6678,6688,6689,6690,6692,6709,6710,6711,6713,6731,6732,6733,6735,6750,6751,6752,6756,6764,6765,6766,6768,6776,6777,6778,6780,6788,6789,6790,6792,6808,6809,6810,6812,6822,6823,6824,6826,6829,6830,6831,6833,6839,6840,6841,6843,6855,6856,6857,6859,6874,6875,6876,6878,6884,6885,6886,6888,6908,6909,6910,6912,6922,6923,6924,6926,6933,6934,6935,6937,6947,6948,6949,6951,6969,6970,6971,6973,6988,6989,6990,6992,7000,7001,7002,7004,7011,7012,7013,7015,7033,7034,7035,7037,7049,7050,7051,7053,7060,7061,7062,7064,7067,7068,7069,7071,7081,7082,7083,7085,7102,7103,7104,7106,7116,7117,7118,7120,7137,7138,7139,7141,7156,7157,7158,7160,7177,7178,7179,7181,7201,7202,7203,7205,7220,7221,7222,7224,7240,7241,7242,7244,7264,7265,7266,7268,7286,7287,7288,7290,7297,7298,7299,7301,7311,7312,7313,7315,7330,7331,7332,7334,7352,7353,7354,7358,7366,7367,7368,7370,7386,7387,7388,7390,7401,7402,7403,7405,7425,7426,7427,7429,7437,7438,7439,7441,7456,7457,7458,7460,7467,7468,7469,7471,7481,7482,7483,7485,7496,7497,7498,7500,7515,7516,7517,7519,7536,7537,7538,7540,7553,7554,7555,7557,7563,7564,7565,7567,7570,7571,7572,7574,7584,7585,7586,7588,7606,7607,7608,7612,7620,7621,7622,7624,7630,7631,7632,7634,7644,7645,7646,7648,7651,7652,7653,7655,7667,7668,7669,7671,7677,7678,7679,7681,7684,7685,7686,7688,7704,7705,7706,7708,7718,7719,7720,7722,7728,7729,7730,7732,7749,7750,7751,7753,7769,7770,7771,7775,7783,7784,7785,7787,7802,7803,7804,7806,7826,7827,7828,7830,7837,7838,7839,7841,7858,7859,7860,7862,7869,7870,7871,7873,7889,7890,7891,7893,7913,7914,7915,7919,7927,7928,7929,7931,7941,7942,7943,7945,7962,7963,7964,7966,7969,7970,7971,7973,7985,7986,7987,7989,7992,7993,7994,7996,8009,8010,8011,8013,8026,8027,8028,8032,8040,8041,8042,8044,8061,8062,8063,8065,8085,8086,8087,8089,8101,8102,8103,8105,8117,8118,8119,8121,8133,8134,8135,8137,8152,8153,8154,8156,8163,8164,8165,8167,8183,8184,8185,8187,8198,8199,8200,8202,8217,8218,8219,8221,8236,8237,8238,8240,8253,8254,8255,8257,8263,8264,8265,8269,8277,8278,8279,8281,8287,8288,8289,8291,8301,8302,8303,8305,8317,8318,8319,8321,8327,8328,8329,8331,8334,8335,8336,8340,8348,8349,8350,8352,8370,8371,8372,8374,8392,8393,8394,8396,8403,8404
The WHOLEMOLECULES action with label calculates somethingpca1: =ref-v1.pdb =SIMPLE
# pca1: PCAVARS REFERENCE=ref-v1.pdb TYPE=SIMPLE
The PCAVARS action with label pca1 calculates the following quantities: Quantity | Description |
pca1.eig | the projections on the eigenvalues |
pca1.residual | the residual distance that is not projected on any of the eigenvalues |
pca1_at: =1 =ref-v1.pdb =SIMPLE
The RMSD action with label pca1_at calculates the following quantities: Quantity | Description |
pca1_at.value | the RMSD distance between the instaneous structure and the reference structure/s that were input |
pca1_peig: =-0.0202009,-0.0208729,-0.021682,-0.0218813,-0.0221709,-0.0229572,-0.0235188,-0.0234981,-0.0240357,-0.0245843,-0.0253771,-0.0256375,-0.0257881,-0.0265627,-0.0266777,-0.0261829,-0.0273451,-0.0275471,-0.0278815,-0.0283165,-0.0276795,-0.0279782,-0.0287087,-0.0288775,-0.0291606,-0.0298949,-0.030143,-0.0304767,-0.0300079,-0.0302514,-0.0310974,-0.0314675,-0.0314338,-0.032235,-0.0328557,-0.0334648,-0.0327083,-0.0332258,-0.0333349,-0.0339517,-0.0327382,-0.0327668,-0.0333187,-0.0337654,-0.0333232,-0.0338258,-0.0346815,-0.035186,-0.0348672,-0.0356522,-0.0360256,-0.0365755,-0.0357457,-0.0360736,-0.0368262,-0.0369534,-0.0373566,-0.0381092,-0.0381137,-0.0384247,-0.0377469,-0.0376917,-0.0369106,-0.0364346,-0.0367612,-0.0360593,-0.0360996,-0.0366859,-0.0354639,-0.0353854,-0.0353672,-0.0351847,-0.0355639,-0.0354789,-0.034638,-0.0341076,-0.0344939,-0.0337264,-0.0332654,-0.0325726,-0.0336459,-0.0332855,-0.0331122,-0.0326473,-0.0334803,-0.033444,-0.0332057,-0.0334187,-0.0327544,-0.0324882,-0.0322038,-0.0318454,-0.0323571,-0.0320824,-0.0313019,-0.0311688,-0.0307656,-0.0299878,-0.0298443,-0.029978,-0.0295625,-0.0293606,-0.0285217,-0.0282379,-0.0280996,-0.0273094,-0.0272705,-0.0276256,-0.0268348,-0.0267426,-0.0259238,-0.0253628,-0.0258349,-0.0250836,-0.0250895,-0.0256927,-0.0244071,-0.0242675,-0.0247226,-0.0250603,-0.0247434,-0.0252226,-0.0249349,-0.0244889,-0.0251914,-0.025057,-0.0256959,-0.0263705,-0.0254979,-0.026042,-0.0261329,-0.0256044,-0.0268179,-0.0269906,-0.0274146,-0.0280334,-0.0270796,-0.0273971,-0.0277652,-0.0280353,-0.0278055,-0.0280983,-0.0289411,-0.0291404,-0.0294573,-0.0302709,-0.0303949,-0.0308845,-0.0299254,-0.0299449,-0.0297001,-0.0300384,-0.0291086,-0.0288164,-0.0293404,-0.0294294,-0.029719,-0.0302001,-0.0310591,-0.0314863,-0.0313377,-0.0321467,-0.032361,-0.0320298,-0.0329395,-0.0332349,-0.0338829,-0.0342186,-0.0340667,-0.0346737,-0.0344679,-0.0349309,-0.0337595,-0.0334738,-0.0335076,-0.033294,-0.0337862,-0.0338543,-0.0330752,-0.0329414,-0.0325291,-0.031724,-0.0311695,-0.0313597,-0.0304657,-0.0298157,-0.0290443,-0.0287996,-0.0286509,-0.0279301,-0.0273224,-0.0275133,-0.0265679,-0.0259212,-0.0253063,-0.0251434,-0.0249622,-0.0244123,-0.0236415,-0.0236364,-0.0229624,-0.0221715,-0.0219482,-0.0213697,-0.0224066,-0.0223027,-0.0227975,-0.0234273,-0.0225118,-0.0229403,-0.0235344,-0.0233136,-0.024274,-0.024857,-0.024622,-0.0249285,-0.0240798,-0.023785,-0.0231143,-0.0229078,-0.0227637,-0.0220949,-0.0223423,-0.0218651,-0.0231059,-0.0234149,-0.0233344,-0.0231981,-0.023389,-0.0232935,-0.0224436,-0.0223001,-0.0218579,-0.0210236,-0.0206788,-0.0200444,-0.0210957,-0.0208307,-0.0211203,-0.0217372,-0.0206665,-0.0208924,-0.0208548,-0.0203522,-0.0213989,-0.0215093,-0.0214677,-0.0217001,-0.021156,-0.0211125,-0.0218943,-0.0220618,-0.0224033,-0.0231974,-0.0236928,-0.0234058,-0.0244538,-0.0250226,-0.0257044,-0.0259894,-0.0259758,-0.0266264,-0.0272958,-0.0271607,-0.0280405,-0.0287372,-0.0292989,-0.0295846,-0.0294755,-0.0300228,-0.0307526,-0.0306864,-0.0314727,-0.0321954,-0.0328226,-0.0329544,-0.0332187,-0.0337985,-0.0343504,-0.0342043,-0.0350127,-0.0355607,-0.0354854,-0.0354497,-0.0354412,-0.0353308,-0.035836,-0.0360808,-0.036034,-0.0364431,-0.0359379,-0.0352269,-0.0363035,-0.0359146,-0.0353665,-0.0347627,-0.0355542,-0.0350646,-0.0343426,-0.0337797,-0.0343335,-0.0336953,-0.0331096,-0.0324921,-0.0332622,-0.032733,-0.031935,-0.0313188,-0.0319214,-0.0312097,-0.0307124,-0.0300384,-0.0310286,-0.0306169,-0.0301858,-0.029743,-0.0302851,-0.0298599,-0.0290963,-0.0289697,-0.0285645,-0.0278263,-0.0271627,-0.0273419,-0.0264024,-0.0257427,-0.0257349,-0.0258959,-0.0255394,-0.0254576,-0.0261654,-0.0262154,-0.0267335,-0.0274477,-0.0276984,-0.0275601,-0.028073,-0.0283483,-0.0291969,-0.0295274,-0.02958,-0.0304033,-0.0308013,-0.0305598,-0.0314318,-0.0318487,-0.0319006,-0.03175,-0.0320999,-0.0321441,-0.0314708,-0.0314,-0.030952,-0.0302839,-0.0299001,-0.0295203,-0.030004,-0.0296625,-0.0299969,-0.0296865,-0.0306397,-0.0310137,-0.0313143,-0.0315117,-0.0313571,-0.0316876,-0.031113,-0.0310221,-0.0307104,-0.0301663,-0.0294287,-0.0294683,-0.0287327,-0.0279925,-0.0274724,-0.0272685,-0.0272348,-0.0266595,-0.0258245,-0.0257147,-0.025218,-0.0243954,-0.0241318,-0.0244201,-0.0235747,-0.0232552,-0.0227806,-0.0227494,-0.0224183,-0.0219754,-0.0223598,-0.0221008,-0.0229974,-0.0234701,-0.0233455,-0.0232461,-0.0233585,-0.0233195,-0.0239805,-0.0241253,-0.0244123,-0.0250895,-0.0256388,-0.0254459,-0.0263511,-0.0269367,-0.0277529,-0.0279801,-0.0282132,-0.0290138,-0.0295833,-0.0294917,-0.0301813,-0.030763,-0.0315785,-0.0317662,-0.0320876,-0.0328668,-0.0334868,-0.0333394,-0.0342043,-0.0348484,-0.0356126,-0.0357438,-0.0361405,-0.0369099,-0.0374333,-0.037506,-0.0378105,-0.0382845,-0.0390922,-0.0394961,-0.0393578,-0.0401136,-0.040746,-0.0409648,-0.0410498,-0.0416654,-0.0416128,-0.0420757,-0.0410472,-0.0409408,-0.0409498,-0.0412888,-0.0405869,-0.0405012,-0.0410076,-0.0409972,-0.0414855,-0.0420283,-0.0427555,-0.0429744,-0.043149,-0.0438405,-0.0443236,-0.0441457,-0.0449541,-0.0454728,-0.0455793,-0.0456475,-0.045567,-0.0456053,-0.0449982,-0.0449216,-0.0445489,-0.0439262,-0.043573,-0.0437944,-0.0429958,-0.0425802,-0.0420491,-0.0415868,-0.0421036,-0.0416751,-0.0410901,-0.0408077,-0.0408791,-0.0403421,-0.0395948,-0.0391721,-0.0394136,-0.0387117,-0.038541,-0.0388494,-0.0380378,-0.0378319,-0.0370034,-0.0365242,-0.0368151,-0.0360418,-0.0359152,-0.036447,-0.0351977,-0.0349958,-0.0347659,-0.0344264,-0.0349568,-0.0347848,-0.0343647,-0.0341738,-0.0342043,-0.0338258,-0.0332635,-0.0333907,-0.0326207,-0.0320512,-0.0314643,-0.0313799,-0.0310455,-0.0304657,-0.0298365,-0.0296755,-0.0294664,-0.0288749,-0.0286652,-0.0288729,-0.028247,-0.0279892,-0.0278438,-0.0274549,-0.0281613,-0.028073,-0.0273841,-0.0271452,-0.0270432,-0.0264251,-0.0266731,-0.0273003,-0.0262329,-0.0263972,-0.0266465,-0.0262699,-0.0272854,-0.0276185,-0.0279321,-0.0281964,-0.0279301,-0.0282347,-0.0290515,-0.029367,-0.0294144,-0.0301845,-0.030365,-0.0299962,-0.0309409,-0.031202,-0.0317032,-0.0320831,-0.031711,-0.0321486,-0.032659,-0.0330473,-0.0326791,-0.0331375,-0.0335803,-0.0335433,-0.0340141,-0.0344751,-0.0347172,-0.0351036,-0.03449,-0.0346699,-0.0350886,-0.0351412,-0.0354042,-0.035834,-0.0357055,-0.0353938,-0.0359431,-0.0358607,-0.0361236,-0.0364522,-0.0359827,-0.0361957,-0.0361522,-0.0358925,-0.0364113,-0.0364009,-0.036382,-0.0363619,-0.0363853,-0.0363561,-0.036123,-0.0358256,-0.0362567,-0.0360691,-0.0362002,-0.0360223,-0.0365184,-0.0366749,-0.0368008,-0.0369677,-0.0367359,-0.0368762,-0.0372625,-0.037406,-0.0374365,-0.0378073,-0.0379456,-0.0379287,-0.0380864,-0.0382046,-0.0386208,-0.0388325,-0.0387442,-0.0391201,-0.0393565,-0.0393708,-0.0395526,-0.0397947,-0.0398857,-0.0397707,-0.0400928,-0.0402058,-0.0402486,-0.0404583,-0.0400447,-0.0400382,-0.0399064,-0.039785,-0.0399233,-0.0398051,-0.0393454,-0.0390727,-0.0392513,-0.0388448,-0.0384981,-0.0382131,-0.0385156,-0.0382105,-0.038241,-0.0384988,-0.0379754,-0.0379774,-0.0376839,-0.0372372,-0.0379326,-0.0377086,-0.0374592,-0.0377365,-0.0369541,-0.0366853,-0.0367437,-0.0362983,-0.03728,-0.0373833,-0.0379884,-0.0385533,-0.0378767,-0.0383832,-0.0385838,-0.0381624,-0.0392441,-0.0395078,-0.0394772,-0.0396311,-0.0392792,-0.0392941,-0.0400798,-0.0402077,-0.040633,-0.0414128,-0.0415362,-0.0417835,-0.0413725,-0.0414238,-0.0421822,-0.0425406,-0.04244,-0.043151,-0.0431756,-0.042688,-0.0437068,-0.0436873,-0.0437652,-0.0437016,-0.0439016,-0.0439749,-0.0433263,-0.0432639,-0.0428166,-0.0421459,-0.0416894,-0.0417491,-0.0412232,-0.0407077,-0.0401012,-0.039959,-0.0397058,-0.0391455,-0.0384858,-0.0382228,-0.038215,-0.0376047,-0.0377702,-0.0372956,-0.0384572,-0.0386994,-0.0389591,-0.0392312,-0.0388637,-0.0390065,-0.038413,-0.0377358,-0.0386182,-0.0380501,-0.0375008,-0.0377605,-0.0367307,-0.0361321,-0.0357451,-0.0355289,-0.0356444,-0.0351886,-0.0343218,-0.0341154,-0.0337959,-0.0329557,-0.0324824,-0.0326291,-0.0318954,-0.0313078,-0.0304968,-0.0302819,-0.0300241,-0.0292223,-0.0286593,-0.0286937,-0.028123,-0.0275289,-0.0267296,-0.0264601,-0.0263283,-0.0255466,-0.0249525,-0.0251083,-0.0242532,-0.0236584,-0.0229143,-0.0226371,-0.0225728,-0.021856,-0.021169,-0.0212106,-0.0205184,-0.0198445,-0.0191432,-0.0187062,-0.0190199,-0.0183881,-0.0179849,-0.0182056,-0.01737,-0.0169168,-0.0169415,-0.0165382,-0.0174297,-0.0175804,-0.0179316,-0.0181907,-0.0179433,-0.0183348,-0.0191406,-0.0196114,-0.0193127,-0.0200392,-0.0206496,-0.0205002,-0.0213612,-0.0219871,-0.0226566,-0.0231559,-0.0226773,-0.0232675,-0.0228416,-0.0223507,-0.0230104,-0.0226462,-0.0232325,-0.0237714,-0.0231435,-0.0235987,-0.0234675,-0.0229825,-0.0238701,-0.0238337,-0.0231689,-0.0233046,-0.0224462,-0.0217618,-0.021456,-0.021469,-0.0211794,-0.0208742,-0.0199828,-0.0195607,-0.0196724,-0.0188309,-0.0184024,-0.0187082,0.0228838,0.0234429,0.0231026,0.0229871,0.0229351,0.0225942,0.022789,0.0230708,0.0226488,0.022839,0.0224481,0.0223404,0.0222241,0.0218462,0.0211716,0.0207457,0.0210612,0.0204522,0.0198646,0.0200081,0.0191776,0.018566,0.0183446,0.0181939,0.0183056,0.0181193,0.0172823,0.0168843,0.0170012,0.0162311,0.0161539,0.0155779,0.0167486,0.0167746,0.0166051,0.0162915,0.0167934,0.0166311,0.0158402,0.0156156,0.0153935,0.0146228,0.0142689,0.0137852,0.0145254,0.0142514,0.0144696,0.0140852,0.0150923,0.0153857,0.0152273,0.0154812,0.0147929,0.0145605,0.0141345,0.0137177,0.0142397,0.0138891,0.0130911,0.0127515,0.0127678,0.0120074,0.0116912,0.0120035,0.0110569,0.0106621,0.0100148,0.00970893,0.00980503,0.00920508,0.00840709,0.00827853,0.00784026,0.00703968,0.00679099,0.0071111,0.00619624,0.00590925,0.00564888,0.00573848,0.00534501,0.00510542,0.00575212,0.00567745,0.00640921,0.00702799,0.00776494,0.00831295,0.00778312,0.00840839,0.0091408,0.00912976,0.00980763,0.0105452,0.0107848,0.0107498,0.011029,0.0112523,0.0120983,0.0124146,0.0124886,0.0132859,0.0133995,0.0130424,0.0139034,0.0141021,0.0148488,0.0153643,0.0149215,0.0155942,0.0158779,0.0154974,0.0165584,0.0168752,0.0177031,0.0180323,0.0180602,0.0188536,0.0192698,0.0198165,0.0190173,0.0193263,0.0191789,0.0187023,0.0196023,0.0195055,0.0190088,0.0191056,0.0184446,0.0179212,0.0179803,0.0180089,0.017992,0.0179745,0.0172271,0.017022,0.0167999,0.0160714,0.0161097,0.0155559,0.016772,0.0168804,0.0166642,0.0163714,0.0167791,0.0165642,0.0157825,0.0155266,0.0153818,0.0146306,0.0143488,0.0138625,0.0146689,0.0144754,0.0146845,0.0143319,0.015265,0.0155481,0.0153565,0.0155098,0.0150065,0.0147799,0.0140956,0.0136755,0.0139677,0.0133275,0.0129781,0.0124691,0.0132418,0.0129781,0.0123094,0.0119036,0.0121652,0.0115159,0.0108069,0.0108277,0.0101511,0.00942065,0.00902003,0.00862136,0.00913561,0.0088603,0.00941026,0.00972127,0.00954726,0.00998748,0.00955505,0.00948233,0.00924144,0.00879667,0.00899731,0.00908171,0.00907847,0.00924404,0.00860578,0.0082649,0.00842398,0.0078,0.00813439,0.00848956,0.00804414,0.00832723,0.00911288,0.00934273,0.00954531,0.0103108,0.010381,0.0100511,0.0107972,0.0109484,0.0116101,0.0121873,0.0115932,0.0122042,0.0129704,0.0135521,0.0129898,0.0136865,0.014093,0.0147442,0.0137248,0.0140384,0.0143488,0.0146761,0.0142806,0.0144962,0.0153435,0.0155565,0.0158519,0.0166623,0.0169161,0.0174985,0.0164785,0.0166512,0.0163623,0.0165759,0.015874,0.0155169,0.015911,0.0162253,0.0158935,0.0161506,0.0154961,0.0150306,0.0154442,0.0148079,0.0150936,0.0157149,0.014641,0.0148208,0.0147715,0.015213,0.0142449,0.0141527,0.0137852,0.0133508,0.0139547,0.0135891,0.0133112,0.0137131,0.0126041,0.0122672,0.0120646,0.0117997,0.0121931,0.0120068,0.0114763,0.0116731,0.0107881,0.0102206,0.010192,0.0102102,0.0101589,0.0101602,0.00960115,0.00952713,0.00917781,0.00858111,0.00841164,0.00865058,0.00799999,0.00772923,0.00686696,0.00643778,0.00659296,0.00578913,0.00559694,0.00609949,0.00486128,0.00460936,0.00465611,0.00454508,0.00481843,0.00494439,0.00434055,0.004523,0.00359645,0.00295949,0.00287119,0.0025368,0.00319129,0.00312766,0.00381332,0.00379968,0.00441976,0.00509568,0.00489505,0.0052132,0.00432237,0.00403408,0.00356789,0.00342569,0.00333544,0.0029095,0.00339777,0.00313416,0.00413148,0.0046665,0.00485544,0.00534112,0.00444963,0.00453469,0.0041081,0.00358022,0.00430484,0.00384643,0.00301858,0.00285756,0.00248226,0.00167648,0.00119146,0.000783052,0.00121548,0.000781104,0.000522035,0.000721369,5.84367e-05,-0.000232448,-0.000340232,-0.000337634,-0.000423341,-0.000501906,-0.000342829,-0.000291534,-0.000257771,-0.000133755,0.000552552,0.000657738,0.00104537,0.0017057,0.00201542,0.00231085,0.00192841,0.00218878,0.00185959,0.00216865,0.00121548,0.000844086,0.000940831,0.000908366,0.00106679,0.00110316,0.00181543,0.00192841,0.00231994,0.0030043,0.0036471,0.00405226,0.00375683,0.00437172,0.00408927,0.00376982,0.0042016,0.00393604,0.0045691,0.00507101,0.00455547,0.00506581,0.00477363,0.00409511,0.00523398,0.00501387,0.00461066,0.00477233,0.00408473,0.00367437,0.00419186,0.00417952,0.00467364,0.00522294,0.00598652,0.00649556,0.00607807,0.00674684,0.00732926,0.00719486,0.00799674,0.00860643,0.00914859,0.00946285,0.00927261,0.00973361,0.0096479,0.00929274,0.00998034,0.00997385,0.0097401,0.00993749,0.00930832,0.00903886,0.00942454,0.00937585,0.0098336,0.0102582,0.00995177,0.00990178,0.00972971,0.00942454,0.00973231,0.00989723,0.00982516,0.0101154,0.00973231,0.00951739,0.00962777,0.00929014,0.00980633,0.0104491,0.00953233,0.00997904,0.0097888,0.00989853,0.00950181,0.0092791,0.00958232,0.00947064,0.00997385,0.0102699,0.0105913,0.0107387,0.0106991,0.0110095,0.0104965,0.0105731,0.00994788,0.00944532,0.00880122,0.00834671,0.00875187,0.00818568,0.00832983,0.00878628,0.00794544,0.00804998,0.0074351,0.00687475,0.00752275,0.00699228,0.00647284,0.00630597,0.00619689,0.00568784,0.00538202,0.0050788,0.0054515,0.00520606,0.0055385,0.00576381,0.00557356,0.00585081,0.00541903,0.00509438,0.00541319,0.00499179,0.00536059,0.00509438,0.00598781,0.00640077,0.00625338,0.00638908,0.00596444,0.005819,0.00499699,0.00454053,0.00479181,0.00403798,0.00387955,0.00437366,0.00317246,0.00293547,0.00224072,0.0018466,0.00208229,0.00143495,0.000758379,0.00070189,0.000222709,-0.000457105,-0.000886939,-0.00101485,-0.00111874,-0.00155507,-0.00151935,-0.00133106,-0.00169661,-0.00171544,-0.0019862,-0.00210048,-0.00209853,-0.00234656,-0.00222904,-0.00247382,-0.0018492,-0.00169272,-0.00112588,-0.000753184,-0.00104991,-0.000527878,0.000195438,0.000277899,0.000740848,0.00145962,0.00179076,0.00164272,0.00225566,0.00269458,0.00340491,0.00365424,0.00375229,0.00448145,0.00508594,0.00523073,0.00543656,0.00603651,0.00586964,0.00633324,0.00520022,0.00496517,0.00490284,0.00465156,0.00513853,0.00510542,0.00465481,0.00465026,0.00425614,0.00382436,0.00408538,0.00431977,0.00405226,0.0042912,0.00391071,0.00405616,0.00340491,0.00300884,0.00265952,0.00247966,0.00255563,0.00222774,0.00162519,0.00145962,0.00127717,0.000690202,0.000318805,0.000391526,-9.47973e-05,-0.000497361,-0.00088629,-0.00101355,-0.00108433,-0.00146222,-0.00193361,-0.00188945,-0.00240175,-0.00288547,-0.00319909,-0.00325947,-0.00340556,-0.00371138,-0.0041581,-0.00436392,-0.00431912,-0.00472558,-0.00472363,-0.00450872,-0.00497102,-0.00500997,-0.00483856,-0.00480869,-0.00471649,-0.00454832,-0.0042029,-0.00407304,-0.00403992,-0.00370878,-0.00350555,-0.00356529,-0.00325947,-0.00304131,-0.00284846,-0.00280821,-0.0027238,-0.00255758,-0.00229332,-0.00215437,-0.00221865,-0.00196477,-0.00207515,-0.00204853,-0.00220047,-0.00231929,-0.00266082,-0.00281535,-0.00279003,-0.00311533,-0.00355555,-0.00370099,-0.00377891,-0.00419251,-0.00442755,-0.00433535,-0.00474571,-0.00499959,-0.00489245,-0.00497556,-0.00469182,-0.00455352,-0.00406784,-0.00396915,-0.00374644,-0.00326272,-0.00287314,-0.0027686,-0.00265108,-0.00230825,-0.0018505,-0.00185439,-0.00143689,-0.000966803,-0.000842138,-0.000840839,-0.000741497,-0.000741497,-0.000137002,-0.000120769,0.000368801,0.000985632,0.0008311,0.00048892,0.00108433,0.000984983,0.00171804,0.0022167,0.00180894,0.00247642,0.00245304,0.001894,0.00307247,0.00316013,0.00339322,0.00350231,0.00346724,0.00367372,0.00404966,0.00390487,0.00454118,0.00493076,0.0050788,0.00546513,0.00477168,0.0048431,0.00502036,0.00481843,0.00538462,0.0056307,0.00511061,0.00513918,0.00463208,0.00409966,0.00376787,0.00338413,0.00391656,0.00366853,0.0037867,0.00426523,0.00333868,0.00338349,0.00390097,0.00418667,0.00402369,0.00454832,0.00446132,0.00491777,0.00386332,0.00370619,0.00375423,0.0038302,0.00371138,0.00371593,0.00441197,0.00450028,0.00493725,0.00565018,0.00596444,0.00577939,0.00642284,0.00677931,0.00733381,0.00780779,0.00729095,0.00782338,0.00819672,0.00782727,0.00895185,0.00938299,0.00939403,0.00956999,0.00918106,0.00909015,0.00962518,0.00967907,0.0100414,0.0104985,0.0101764,0.0100966,0.00997125,0.00968946,0.0102952,0.0105004,0.010603,0.0111757,0.0107809,0.0104147,0.0108472,0.0105154,0.0111562,0.0117049,0.0111095,0.0117218,0.0114536,0.010829,0.011923,0.0117451,0.0121756,0.0128275,0.0118081,0.0120964,0.0121406,0.0119938,0.0123522,0.0124334,0.0129476,0.0132976,0.01301,0.0134736,0.0141008,0.0143553,0.0143689,0.0149786,0.0156208,0.0154896,0.0163123,0.0169259,0.0167772,0.0164954,0.0169681,0.0168493,0.017394,0.0180173,0.0171668,0.0176524,0.017681,0.0181654,0.0171778,0.0171784,0.0172135,0.0167519,0.0177713,0.0178712,0.0181569,0.0184439,0.0180764,0.018418,0.0192484,0.0195718,0.0196224,0.0204197,0.0207035,0.0209788,0.0206554,0.0209158,0.0217411,0.021991,0.0221917,0.0229942,0.0231111,0.0227579,0.0236162,0.0238065,0.0243317,0.0248862,-0.00726498,-0.00721109,-0.00745912,-0.00782857,-0.00724745,-0.00741237,-0.00745912,-0.00720395,-0.00779221,-0.00787467,-0.00795389,-0.00774546,-0.00824477,-0.00833957,-0.00790064,-0.00783117,-0.00758444,-0.00715265,-0.00768897,-0.00828957,-0.00748574,-0.00791752,-0.00769611,-0.0070637,-0.00817335,-0.00800908,-0.00784805,-0.00832918,-0.00716109,-0.00693449,-0.00678126,-0.00685592,-0.00659036,-0.00644817,-0.00709681,-0.00697085,-0.00781818,-0.00850449,-0.00869603,-0.00898951,-0.00851098,-0.00861422,-0.00809998,-0.00834671,-0.00737017,-0.00681827,-0.00699617,-0.00681632,-0.00737082,-0.00753184,-0.00838502,-0.00865253,-0.00883238,-0.00963037,-0.00967128,-0.00915379,-0.010294,-0.0103972,-0.0106011,-0.0103686,-0.0110231,-0.0112445,-0.0112082,-0.0114503,-0.0108946,-0.010842,-0.0114536,-0.0117133,-0.0117159,-0.0123003,-0.0119789,-0.0112841,-0.0124957,-0.0123308,-0.0121724,-0.0124775,-0.0116912,-0.0114419,-0.0121347,-0.012112,-0.0127931,-0.0135015,-0.0140683,-0.0145592,-0.0140053,-0.0145598,-0.014154,-0.0144144,-0.0134969,-0.0129846,-0.0133723,-0.0139599,-0.0130346,-0.0132956,-0.0128645,-0.0121977,-0.0132398,-0.0129165,-0.0130119,-0.0136398,-0.0123801,-0.0123808,-0.0120243,-0.0114484,-0.0123672,-0.012075,-0.0116737,-0.0119795,-0.0109653,-0.0104972,-0.0104926,-0.010281,-0.0107563,-0.0108504,-0.0107575,-0.0109082,-0.0105017,-0.0104433,-0.00987451,-0.0100771,-0.00914145,-0.0085902,-0.0077117,-0.007526,-0.00714162,-0.00627351,-0.0060034,-0.00620858,-0.00554435,-0.00527619,-0.0044334,-0.0039724,-0.00421264,-0.00343218,-0.00326207,-0.00361528,-0.00271016,-0.0024907,-0.00172453,-0.00141287,-0.00140313,-0.00064605,-0.000533722,4.67494e-05,-0.00110575,-0.00109926,-0.00102914,-0.000635662,-0.00138885,-0.00134599,-0.000577874,-0.000285691,-0.000220761,0.000525281,0.00112458,0.00163493,0.00106744,0.00161935,0.00151351,0.00193815,0.000949272,0.000809024,0.00111484,0.00110056,0.00139339,0.0016583,0.0011577,0.00128171,0.000564239,3.5062e-05,-0.000459702,-0.000797336,-0.000504504,-0.000917456,-0.000417498,0.000292833,-0.000782403,-0.000377241,-0.0002305,0.000349971,-0.00074799,-0.000623325,-0.000999268,-0.00165116,-0.000581121,-0.000879148,-0.000620728,8.37593e-05,-0.00118367,-0.00100186,-0.00158428,-0.0023089,-0.00128106,-0.00177777,-0.00169856,-0.0010616,-0.00237123,-0.0024472,-0.0026803,-0.00310299,-0.00238617,-0.00254005,-0.00219268,-0.00205178,-0.00204334,-0.00169661,-0.000986282,-0.000984983,-0.000344777,0.000361009,0.000214917,-0.000135703,0.000468792,0.000303871,0.000714876,0.000455806,0.00135249,0.00178297,0.00139014,0.00158234,0.000810322,0.000409706,-0.00043373,-0.000815517,-0.000741497,-0.00156156,-0.00174466,-0.00241084,-0.00114536,-0.00123107,-0.00125184,-0.00154143,-0.000957063,-0.000938234,-0.00170375,-0.00189335,-0.0021667,-0.00288353,-0.00366333,-0.00375618,-0.00425354,-0.00506322,-0.00566252,-0.00555668,-0.00630857,-0.00688774,-0.0077526,-0.00796752,-0.00828243,-0.00914535,-0.00964725,-0.0101238,-0.00952129,-0.00990567,-0.00930183,-0.00879213,-0.00935182,-0.00888238,-0.00949337,-0.0100518,-0.0094148,-0.00994528,-0.00943428,-0.00875252,-0.00975244,-0.00933819,-0.00987515,-0.0105543,-0.00956804,-0.00997385,-0.00950506,-0.00875771,-0.00992255,-0.00950441,-0.00989139,-0.0106426,-0.00937325,-0.00964595,-0.00898237,-0.00827724,-0.00920313,-0.0086337,-0.00853501,-0.00912327,-0.00777403,-0.00756755,-0.00687735,-0.00644427,-0.00676178,-0.00606573,-0.00524372,-0.00520152,-0.00455936,-0.00373281,-0.00339387,-0.00298547,-0.00356334,-0.00331271,-0.0037893,-0.00351205,-0.00451586,-0.00504049,-0.00494764,-0.00527099,-0.00446067,-0.00428016,-0.00384773,-0.00399642,-0.00332375,-0.00290625,-0.00341855,-0.0031822,-0.00414901,-0.00469831,-0.00523138,-0.00566382,-0.00519632,-0.00561512,-0.00510867,-0.00482557,-0.00497491,-0.00448664,-0.0048944,-0.0053541,-0.00477688,-0.00505153,-0.00479636,-0.00413537,-0.0053132,-0.00514698,-0.00513204,-0.00499374,-0.00527943,-0.00527943,-0.00586575,-0.00626961,-0.00592353,-0.00646115,-0.00656764,-0.00623195,-0.00704617,-0.00722537,-0.00781688,-0.00805453,-0.0080792,-0.00869668,-0.00903691,-0.00962777,-0.00867006,-0.00894212,-0.00916547,-0.00973296,-0.00873759,-0.00888952,-0.00950376,-0.00990113,-0.009607,-0.0101699,-0.0109997,-0.0115094,-0.0111614,-0.0119503,-0.0121847,-0.0128269,-0.0116828,-0.0118665,-0.0117289,-0.0122522,-0.0110296,-0.0108296,-0.0103368,-0.00972841,-0.0105933,-0.0101894,-0.00984334,-0.0102628,-0.00905704,-0.00865058,-0.00868889,-0.00864149,-0.00877849,-0.00865318,-0.00787987,-0.00726303,-0.0078948,-0.0071994,-0.00658192,-0.00600535,-0.00669815,-0.00617871,-0.00615339,-0.00614494,-0.006143,-0.00613456,-0.00554954,-0.0049418,-0.00573069,-0.00523398,-0.00535085,-0.0058177,-0.00492881,-0.00503335,-0.00438535,-0.00376917,-0.00450872,-0.0039211,-0.00433665,-0.0050301,-0.00390682,-0.00418926,-0.00365294,-0.00290106,-0.00403473,-0.00361593,-0.00394643,-0.00468727,-0.00341335,-0.0036906,-0.00319779,-0.00247187,-0.00359516,-0.00321077,-0.0035575,-0.00425809,-0.00305754,-0.00328479,-0.00380163,-0.00360879,-0.00447885,-0.00504828,-0.00506971,-0.00551123,-0.0045743,-0.00451456,-0.00494245,-0.0052658,-0.00496907,-0.00535865,-0.00612417,-0.00651764,-0.00636246,-0.00708058,-0.00776169,-0.0083571,-0.00768508,-0.0083097,-0.00832593,-0.00874927,-0.00788181,-0.00788181,-0.00819802,-0.00806881,-0.0086337,-0.00899406,-0.00897068,-0.00897198,-0.00894406,-0.00891095,-0.00953947,-0.00966998,-0.00994658,-0.0105628,-0.010816,-0.0111971,-0.0106069,-0.0108075,-0.0112218,-0.0115899,-0.0111724,-0.0115555,-0.0119639,-0.0116977,-0.0126262,-0.0130879,-0.0134352,-0.0138943,-0.0132151,-0.0135112,-0.0132573,-0.0135365,-0.0127256,-0.0124243,-0.01256,-0.0122496,-0.0130411,-0.0132872,-0.0130314,-0.0129119,-0.0129437,-0.0127665,-0.0132859,-0.0135703,-0.0134417,-0.0139216,-0.0134288,-0.0129548,-0.0135326,-0.0131236,-0.0130567,-0.0127457,-0.0133476,-0.0133268,-0.0136203,-0.0137385,-0.0137456,-0.0140573,-0.0142047,-0.014056,-0.0144981,-0.0146585,-0.014589,-0.0145761,-0.0145371,-0.0144482,-0.0140365,-0.0139644,-0.0137456,-0.0133392,-0.013582,-0.0140073,-0.0133132,-0.0134736,-0.0130963,-0.0124548,-0.0134956,-0.013195,-0.0128119,-0.0130048,-0.0122646,-0.0119497,-0.0125314,-0.013071,-0.0124256,-0.0129015,-0.0137164,-0.0141527,-0.0139436,-0.014689,-0.0147657,-0.0142754,-0.0153935,-0.0155565,-0.0162201,-0.0167239,-0.0162324,-0.0168428,-0.0172784,-0.017033,-0.0179459,-0.0184231,-0.0188465,-0.0191744,-0.0188348,-0.0192127,-0.019003,-0.0186056,-0.0192685,-0.0191205,-0.0194757,-0.0197049,-0.0195289,-0.0198464,-0.0196776,-0.019288,-0.0199743,-0.0198685,-0.0196938,-0.0198308,-0.0193757,-0.0191718,-0.0193757,-0.0195016,-0.0194159,-0.0195932,-0.0193237,-0.0191887,-0.0192341,-0.018988,-0.0191809,-0.0192211,-0.0193081,-0.0195068,-0.0197678,-0.0198237,-0.019938,-0.0201918,-0.0205054,-0.0207145,-0.0205437,-0.0208281,-0.0208632,-0.0207015,-0.0210586,-0.0211125,-0.0211138,-0.0212852,-0.0209268,-0.0209132,-0.0211736,-0.0212184,-0.0213554,-0.0215898,-0.0216833,-0.0218501,-0.0215735,-0.0216287,-0.0215015,-0.021419,-0.0214813,-0.0213658,-0.0210736,-0.0209145,-0.0209885,-0.0207197,-0.0207009,-0.0207158,-0.0206665,-0.0206314,-0.0203568,-0.0201191,-0.0203834,-0.0201438,-0.0200737,-0.0203613,-0.0196841,-0.0195523,-0.0195425,-0.0195081,-0.0195679,-0.0195594,-0.0191789,-0.0191393,-0.0188796,-0.0184504,-0.0183322,-0.0184641,-0.0180725,-0.0178693,-0.0171272,-0.01662,-0.0170122,-0.0163292,-0.015737,-0.0151845,-0.0158318,-0.0153124,-0.0147598,-0.0149708,-0.0140268,-0.0134301,-0.0130333,-0.0129528,-0.012786,-0.0123912,-0.0114971,-0.0111835,-0.0110556,-0.010205,-0.0099745,-0.00976412,-0.0100135,-0.00981737,-0.009096,-0.00879602,-0.00879343,-0.00807465,-0.00784545,-0.00812075,-0.00732602,-0.00705266,-0.00624883,-0.00588912,-0.00592678,-0.00516386,-0.00463923,-0.00404966,-0.00483531,-0.00438925,-0.00418796,-0.00387306,-0.00435418,-0.0041503,-0.00340816,-0.00308806,-0.00311338,-0.00242902,-0.00242318,-0.00298741,-0.00176609,-0.00162844,-0.00204853,-0.00227059,-0.00219982,-0.00262316,-0.00344712,-0.00383734,-0.0037393,-0.0045282,-0.00481064,-0.0054476,-0.0043425,-0.00455222,-0.00502815,-0.00490933,-0.00557097,-0.00600989,-0.00552162,-0.00510412,-0.00558136,-0.00522879,-0.00592159,-0.00649362,-0.00588133,-0.00642284,-0.00609105,-0.00537748,-0.00660205,-0.00635402,-0.00685268,-0.00760197,-0.00643648,-0.00681891,-0.00652933,-0.00579627,-0.00710785,-0.0069267,-0.0072059,-0.00792467,-0.00663387,-0.00680658,-0.00681567,-0.00622935,-0.00748639,-0.00756496,-0.0076591,-0.00811037,-0.00721304,-0.00716239,-0.00750003,-0.00734874,-0.00797661,-0.00831035,-0.00793116,-0.00783636,-0.00769027,-0.00725979,-0.00765716,-0.00749353,-0.00819802,-0.00862721,-0.00858305,-0.00834216,-0.0088181,-0.00880641,-0.00942909,-0.00969595,-0.00966608,-0.0102102,-0.00974659,-0.00909924,-0.0100122,-0.00962582,-0.00938623,-0.00985957,-0.00865188,-0.00833827,-0.00863565,-0.00868629,-0.00884797,-0.00915249,-0.00862266,-0.00870188,-0.00804998,-0.00748315,-0.00663192,-0.00642869,-0.00611183,-0.00528203,-0.0047535,-0.00501712,-0.00398798,-0.00339582,-0.00321272,-0.0035062,-0.00272185,-0.00255693,-0.00197516,-0.00147715,-0.00202451,-0.00151416,-0.0016596,-0.00229526,-0.001059,-0.00110705,-0.00118107,-0.000814867,-0.00167064,-0.00180894,-0.00116159,-0.00086811 =1 =2400
The CONSTANT action with label pca1_peig calculates the following quantities: Quantity | Description |
pca1_peig.value | the constant value that was read from the plumed input |
pca1_eig: =pca1_peig,pca1_at.disp
The MATRIX_VECTOR_PRODUCT action with label pca1_eig calculates the following quantities: Quantity | Description |
pca1_eig.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
pca1_eig..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
pca1_eig-1: =pca1_eig =1
The SELECT_COMPONENTS action with label pca1_eig-1 calculates the following quantities: Quantity | Description |
pca1_eig-1.value | a vector containing the selected components |
pca1_eig2: =pca1_eig =x*x =NO
The CUSTOM action with label pca1_eig2 calculates the following quantities: Quantity | Description |
pca1_eig2.value | an arbitrary function |
pca1_eigsum2: =pca1_eig2 =NO
The SUM action with label pca1_eigsum2 calculates the following quantities: Quantity | Description |
pca1_eigsum2.value | the sum |
pca1_residual: =pca1_at.dist,pca1_eigsum2 =sqrt(x-y =NO
# --- End of included input ---
The CUSTOM action with label pca1_residual calculates the following quantities: Quantity | Description |
pca1_residual.value | an arbitrary function |
meta: =pca1.eig-1 =2.0 =0.03 =1000 =300 =-50 =20 =150
The METAD action with label meta calculates the following quantities: Quantity | Description |
meta.bias | the instantaneous value of the bias potential |
meta.rbias | the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct] |
meta.rct | the reweighting factor c(t) |
meta: =pca1.eig-1 =2.0 =0.03 =1000 =300 =-50 =20 =150 =HILLS
uw: =pca1.eig-1 =20 =35000
The UPPER_WALLS action with label uw calculates the following quantities: Quantity | Description |
uw.bias | the instantaneous value of the bias potential |
uw.force2 | the instantaneous value of the squared force due to this bias potential |
uw: =pca1.eig-1 =20 =35000 =0.0 =1.0 =2.0
# uw: UPPER_WALLS ARG=pca1.eig-1 AT=20 KAPPA=35000
uw_cv_pca1_eig-1: =NO =pca1.eig-1 =20
The COMBINE action with label uw_cv_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_cv_pca1_eig-1.value | a linear compbination |
uw_scale_pca1_eig-1: =NO =(x+0.0)/1.0 =uw_cv_pca1_eig-1
The CUSTOM action with label uw_scale_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_scale_pca1_eig-1.value | an arbitrary function |
uw_pow_pca1_eig-1: =NO =step(x)*x^2.0 =uw_scale_pca1_eig-1
The CUSTOM action with label uw_pow_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_pow_pca1_eig-1.value | an arbitrary function |
uw_v_wall_pca1_eig-1: =NO =35000*x =uw_pow_pca1_eig-1
The CUSTOM action with label uw_v_wall_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_v_wall_pca1_eig-1.value | an arbitrary function |
uw_wall_pca1_eig-1: =uw_v_wall_pca1_eig-1 =NO
The SUM action with label uw_wall_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_wall_pca1_eig-1.value | the sum |
uw_force_pca1_eig-1: =NO =35000*2.0*x/(y*1.0 =uw_pow_pca1_eig-1,uw_scale_pca1_eig-1
The CUSTOM action with label uw_force_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_force_pca1_eig-1.value | an arbitrary function |
uw_v_force2_pca1_eig-1: =NO =x*x =uw_force_pca1_eig-1
The CUSTOM action with label uw_v_force2_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_v_force2_pca1_eig-1.value | an arbitrary function |
uw_force2_pca1_eig-1: =uw_v_force2_pca1_eig-1 =NO
The SUM action with label uw_force2_pca1_eig-1 calculates the following quantities: Quantity | Description |
uw_force2_pca1_eig-1.value | the sum |
uw_bias: =NO =uw_wall_pca1_eig-1
The COMBINE action with label uw_bias calculates the following quantities: Quantity | Description |
uw_bias.value | a linear compbination |
=uw_bias
uw_force2: =NO =uw_force2_pca1_eig-1
# --- End of included input --- The COMBINE action with label uw_force2 calculates the following quantities: Quantity | Description |
uw_force2.value | a linear compbination |
lw: =pca1.eig-1 =-47 =5000
The LOWER_WALLS action with label lw calculates the following quantities: Quantity | Description |
lw.bias | the instantaneous value of the bias potential |
lw.force2 | the instantaneous value of the squared force due to this bias potential |
lw: =pca1.eig-1 =-47 =5000 =0.0 =1.0 =2.0
# lw: LOWER_WALLS ARG=pca1.eig-1 AT=-47 KAPPA=5000
lw_cv_pca1_eig-1: =NO =pca1.eig-1 =-47
The COMBINE action with label lw_cv_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_cv_pca1_eig-1.value | a linear compbination |
lw_scale_pca1_eig-1: =NO =(x-0.0)/1.0 =lw_cv_pca1_eig-1
The CUSTOM action with label lw_scale_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_scale_pca1_eig-1.value | an arbitrary function |
lw_pow_pca1_eig-1: =NO =step(-x)*x^2.0 =lw_scale_pca1_eig-1
The CUSTOM action with label lw_pow_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_pow_pca1_eig-1.value | an arbitrary function |
lw_v_wall_pca1_eig-1: =NO =5000*x =lw_pow_pca1_eig-1
The CUSTOM action with label lw_v_wall_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_v_wall_pca1_eig-1.value | an arbitrary function |
lw_wall_pca1_eig-1: =lw_v_wall_pca1_eig-1 =NO
The SUM action with label lw_wall_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_wall_pca1_eig-1.value | the sum |
lw_force_pca1_eig-1: =NO =5000*2.0*x/(y*1.0 =lw_pow_pca1_eig-1,lw_scale_pca1_eig-1
The CUSTOM action with label lw_force_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_force_pca1_eig-1.value | an arbitrary function |
lw_v_force2_pca1_eig-1: =NO =x*x =lw_force_pca1_eig-1
The CUSTOM action with label lw_v_force2_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_v_force2_pca1_eig-1.value | an arbitrary function |
lw_force2_pca1_eig-1: =lw_v_force2_pca1_eig-1 =NO
The SUM action with label lw_force2_pca1_eig-1 calculates the following quantities: Quantity | Description |
lw_force2_pca1_eig-1.value | the sum |
lw_bias: =NO =lw_wall_pca1_eig-1
The COMBINE action with label lw_bias calculates the following quantities: Quantity | Description |
lw_bias.value | a linear compbination |
=lw_bias
lw_force2: =NO =lw_force2_pca1_eig-1
# --- End of included input ---
The COMBINE action with label lw_force2 calculates the following quantities: Quantity | Description |
lw_force2.value | a linear compbination |
=cv_all =5000