Project ID: plumID:24.004
Source: glycine/plumed.start.dat
Originally used with PLUMED version: 2.8.1
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
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LOADLoads a library, possibly defining new actions. More detailsFILE=GraphMol.cppfile to be loaded
# Define groups for the CV The LOAD action with label calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=coms_120.dat # The command: # INCLUDE FILE=coms_120.dat # ensures PLUMED loads the contents of the file called coms_120.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label coms_120.dat calculates somethingcom1:file to be includedCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1-10 The COM action with label com1 calculates somethingcom2:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=11-20 The COM action with label com2 calculates somethingcom3:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=21-30 The COM action with label com3 calculates somethingcom4:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=31-40 The COM action with label com4 calculates somethingcom5:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=41-50 The COM action with label com5 calculates somethingcom6:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=51-60 The COM action with label com6 calculates somethingcom7:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=61-70 The COM action with label com7 calculates somethingcom8:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=71-80 The COM action with label com8 calculates somethingcom9:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=81-90 The COM action with label com9 calculates somethingcom10:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=91-100 The COM action with label com10 calculates somethingcom11:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=101-110 The COM action with label com11 calculates somethingcom12:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=111-120 The COM action with label com12 calculates somethingcom13:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=121-130 The COM action with label com13 calculates somethingcom14:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=131-140 The COM action with label com14 calculates somethingcom15:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=141-150 The COM action with label com15 calculates somethingcom16:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=151-160 The COM action with label com16 calculates somethingcom17:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=161-170 The COM action with label com17 calculates somethingcom18:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=171-180 The COM action with label com18 calculates somethingcom19:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=181-190 The COM action with label com19 calculates somethingcom20:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=191-200 The COM action with label com20 calculates somethingcom21:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=201-210 The COM action with label com21 calculates somethingcom22:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=211-220 The COM action with label com22 calculates somethingcom23:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=221-230 The COM action with label com23 calculates somethingcom24:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=231-240 The COM action with label com24 calculates somethingcom25:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=241-250 The COM action with label com25 calculates somethingcom26:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=251-260 The COM action with label com26 calculates somethingcom27:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=261-270 The COM action with label com27 calculates somethingcom28:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=271-280 The COM action with label com28 calculates somethingcom29:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=281-290 The COM action with label com29 calculates somethingcom30:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=291-300 The COM action with label com30 calculates somethingcom31:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=301-310 The COM action with label com31 calculates somethingcom32:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=311-320 The COM action with label com32 calculates somethingcom33:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=321-330 The COM action with label com33 calculates somethingcom34:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=331-340 The COM action with label com34 calculates somethingcom35:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=341-350 The COM action with label com35 calculates somethingcom36:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=351-360 The COM action with label com36 calculates somethingcom37:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=361-370 The COM action with label com37 calculates somethingcom38:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=371-380 The COM action with label com38 calculates somethingcom39:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=381-390 The COM action with label com39 calculates somethingcom40:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=391-400 The COM action with label com40 calculates somethingcom41:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=401-410 The COM action with label com41 calculates somethingcom42:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=411-420 The COM action with label com42 calculates somethingcom43:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=421-430 The COM action with label com43 calculates somethingcom44:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=431-440 The COM action with label com44 calculates somethingcom45:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=441-450 The COM action with label com45 calculates somethingcom46:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=451-460 The COM action with label com46 calculates somethingcom47:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=461-470 The COM action with label com47 calculates somethingcom48:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=471-480 The COM action with label com48 calculates somethingcom49:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=481-490 The COM action with label com49 calculates somethingcom50:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=491-500 The COM action with label com50 calculates somethingcom51:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=501-510 The COM action with label com51 calculates somethingcom52:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=511-520 The COM action with label com52 calculates somethingcom53:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=521-530 The COM action with label com53 calculates somethingcom54:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=531-540 The COM action with label com54 calculates somethingcom55:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=541-550 The COM action with label com55 calculates somethingcom56:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=551-560 The COM action with label com56 calculates somethingcom57:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=561-570 The COM action with label com57 calculates somethingcom58:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=571-580 The COM action with label com58 calculates somethingcom59:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=581-590 The COM action with label com59 calculates somethingcom60:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=591-600 The COM action with label com60 calculates somethingcom61:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=601-610 The COM action with label com61 calculates somethingcom62:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=611-620 The COM action with label com62 calculates somethingcom63:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=621-630 The COM action with label com63 calculates somethingcom64:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=631-640 The COM action with label com64 calculates somethingcom65:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=641-650 The COM action with label com65 calculates somethingcom66:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=651-660 The COM action with label com66 calculates somethingcom67:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=661-670 The COM action with label com67 calculates somethingcom68:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=671-680 The COM action with label com68 calculates somethingcom69:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=681-690 The COM action with label com69 calculates somethingcom70:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=691-700 The COM action with label com70 calculates somethingcom71:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=701-710 The COM action with label com71 calculates somethingcom72:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=711-720 The COM action with label com72 calculates somethingcom73:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=721-730 The COM action with label com73 calculates somethingcom74:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=731-740 The COM action with label com74 calculates somethingcom75:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=741-750 The COM action with label com75 calculates somethingcom76:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=751-760 The COM action with label com76 calculates somethingcom77:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=761-770 The COM action with label com77 calculates somethingcom78:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=771-780 The COM action with label com78 calculates somethingcom79:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=781-790 The COM action with label com79 calculates somethingcom80:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=791-800 The COM action with label com80 calculates somethingcom81:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=801-810 The COM action with label com81 calculates somethingcom82:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=811-820 The COM action with label com82 calculates somethingcom83:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=821-830 The COM action with label com83 calculates somethingcom84:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=831-840 The COM action with label com84 calculates somethingcom85:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=841-850 The COM action with label com85 calculates somethingcom86:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=851-860 The COM action with label com86 calculates somethingcom87:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=861-870 The COM action with label com87 calculates somethingcom88:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=871-880 The COM action with label com88 calculates somethingcom89:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=881-890 The COM action with label com89 calculates somethingcom90:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=891-900 The COM action with label com90 calculates somethingcom91:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=901-910 The COM action with label com91 calculates somethingcom92:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=911-920 The COM action with label com92 calculates somethingcom93:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=921-930 The COM action with label com93 calculates somethingcom94:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=931-940 The COM action with label com94 calculates somethingcom95:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=941-950 The COM action with label com95 calculates somethingcom96:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=951-960 The COM action with label com96 calculates somethingcom97:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=961-970 The COM action with label com97 calculates somethingcom98:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=971-980 The COM action with label com98 calculates somethingcom99:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=981-990 The COM action with label com99 calculates somethingcom100:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=991-1000 The COM action with label com100 calculates somethingcom101:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1001-1010 The COM action with label com101 calculates somethingcom102:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1011-1020 The COM action with label com102 calculates somethingcom103:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1021-1030 The COM action with label com103 calculates somethingcom104:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1031-1040 The COM action with label com104 calculates somethingcom105:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1041-1050 The COM action with label com105 calculates somethingcom106:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1051-1060 The COM action with label com106 calculates somethingcom107:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1061-1070 The COM action with label com107 calculates somethingcom108:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1071-1080 The COM action with label com108 calculates somethingcom109:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1081-1090 The COM action with label com109 calculates somethingcom110:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1091-1100 The COM action with label com110 calculates somethingcom111:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1101-1110 The COM action with label com111 calculates somethingcom112:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1111-1120 The COM action with label com112 calculates somethingcom113:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1121-1130 The COM action with label com113 calculates somethingcom114:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1131-1140 The COM action with label com114 calculates somethingcom115:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1141-1150 The COM action with label com115 calculates somethingcom116:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1151-1160 The COM action with label com116 calculates somethingcom117:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1161-1170 The COM action with label com117 calculates somethingcom118:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1171-1180 The COM action with label com118 calculates somethingcom119:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1181-1190 The COM action with label com119 calculates somethingcom120:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1191-1200 The COM action with label com120 calculates somethingCOM:the list of atoms which are involved the virtual atom's definitionGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=com1,com2,com3,com4,com5,com6,com7,com8,com9,com10,com11,com12,com13,com14,com15,com16,com17,com18,com19,com20,com21,com22,com23,com24,com25,com26,com27,com28,com29,com30,com31,com32,com33,com34,com35,com36,com37,com38,com39,com40,com41,com42,com43,com44,com45,com46,com47,com48,com49,com50,com51,com52,com53,com54,com55,com56,com57,com58,com59,com60,com61,com62,com63,com64,com65,com66,com67,com68,com69,com70,com71,com72,com73,com74,com75,com76,com77,com78,com79,com80,com81,com82,com83,com84,com85,com86,com87,com88,com89,com90,com91,com92,com93,com94,com95,com96,com97,com98,com99,com100,com101,com102,com103,com104,com105,com106,com107,com108,com109,com110,com111,com112,com113,com114,com115,com116,com117,com118,com119,com120 # --- End of included input --- The GROUP action with label COM calculates somethingthe numerical indexes for the set of atoms in the groupINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=centers_120.dat # The command: # INCLUDE FILE=centers_120.dat # ensures PLUMED loads the contents of the file called centers_120.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label centers_120.dat calculates somethingc1:file to be includedCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=8,9 The CENTER action with label c1 calculates somethingc2:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=18,19 The CENTER action with label c2 calculates somethingc3:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=28,29 The CENTER action with label c3 calculates somethingc4:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=38,39 The CENTER action with label c4 calculates somethingc5:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=48,49 The CENTER action with label c5 calculates somethingc6:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=58,59 The CENTER action with label c6 calculates somethingc7:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=68,69 The CENTER action with label c7 calculates somethingc8:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=78,79 The CENTER action with label c8 calculates somethingc9:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=88,89 The CENTER action with label c9 calculates somethingc10:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=98,99 The CENTER action with label c10 calculates somethingc11:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=108,109 The CENTER action with label c11 calculates somethingc12:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=118,119 The CENTER action with label c12 calculates somethingc13:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=128,129 The CENTER action with label c13 calculates somethingc14:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=138,139 The CENTER action with label c14 calculates somethingc15:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=148,149 The CENTER action with label c15 calculates somethingc16:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=158,159 The CENTER action with label c16 calculates somethingc17:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=168,169 The CENTER action with label c17 calculates somethingc18:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=178,179 The CENTER action with label c18 calculates somethingc19:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=188,189 The CENTER action with label c19 calculates somethingc20:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=198,199 The CENTER action with label c20 calculates somethingc21:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=208,209 The CENTER action with label c21 calculates somethingc22:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=218,219 The CENTER action with label c22 calculates somethingc23:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=228,229 The CENTER action with label c23 calculates somethingc24:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=238,239 The CENTER action with label c24 calculates somethingc25:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=248,249 The CENTER action with label c25 calculates somethingc26:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=258,259 The CENTER action with label c26 calculates somethingc27:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=268,269 The CENTER action with label c27 calculates somethingc28:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=278,279 The CENTER action with label c28 calculates somethingc29:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=288,289 The CENTER action with label c29 calculates somethingc30:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=298,299 The CENTER action with label c30 calculates somethingc31:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=308,309 The CENTER action with label c31 calculates somethingc32:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=318,319 The CENTER action with label c32 calculates somethingc33:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=328,329 The CENTER action with label c33 calculates somethingc34:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=338,339 The CENTER action with label c34 calculates somethingc35:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=348,349 The CENTER action with label c35 calculates somethingc36:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=358,359 The CENTER action with label c36 calculates somethingc37:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=368,369 The CENTER action with label c37 calculates somethingc38:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=378,379 The CENTER action with label c38 calculates somethingc39:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=388,389 The CENTER action with label c39 calculates somethingc40:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=398,399 The CENTER action with label c40 calculates somethingc41:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=408,409 The CENTER action with label c41 calculates somethingc42:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=418,419 The CENTER action with label c42 calculates somethingc43:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=428,429 The CENTER action with label c43 calculates somethingc44:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=438,439 The CENTER action with label c44 calculates somethingc45:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=448,449 The CENTER action with label c45 calculates somethingc46:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=458,459 The CENTER action with label c46 calculates somethingc47:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=468,469 The CENTER action with label c47 calculates somethingc48:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=478,479 The CENTER action with label c48 calculates somethingc49:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=488,489 The CENTER action with label c49 calculates somethingc50:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=498,499 The CENTER action with label c50 calculates somethingc51:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=508,509 The CENTER action with label c51 calculates somethingc52:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=518,519 The CENTER action with label c52 calculates somethingc53:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=528,529 The CENTER action with label c53 calculates somethingc54:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=538,539 The CENTER action with label c54 calculates somethingc55:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=548,549 The CENTER action with label c55 calculates somethingc56:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=558,559 The CENTER action with label c56 calculates somethingc57:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=568,569 The CENTER action with label c57 calculates somethingc58:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=578,579 The CENTER action with label c58 calculates somethingc59:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=588,589 The CENTER action with label c59 calculates somethingc60:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=598,599 The CENTER action with label c60 calculates somethingc61:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=608,609 The CENTER action with label c61 calculates somethingc62:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=618,619 The CENTER action with label c62 calculates somethingc63:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=628,629 The CENTER action with label c63 calculates somethingc64:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=638,639 The CENTER action with label c64 calculates somethingc65:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=648,649 The CENTER action with label c65 calculates somethingc66:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=658,659 The CENTER action with label c66 calculates somethingc67:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=668,669 The CENTER action with label c67 calculates somethingc68:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=678,679 The CENTER action with label c68 calculates somethingc69:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=688,689 The CENTER action with label c69 calculates somethingc70:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=698,699 The CENTER action with label c70 calculates somethingc71:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=708,709 The CENTER action with label c71 calculates somethingc72:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=718,719 The CENTER action with label c72 calculates somethingc73:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=728,729 The CENTER action with label c73 calculates somethingc74:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=738,739 The CENTER action with label c74 calculates somethingc75:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=748,749 The CENTER action with label c75 calculates somethingc76:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=758,759 The CENTER action with label c76 calculates somethingc77:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=768,769 The CENTER action with label c77 calculates somethingc78:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=778,779 The CENTER action with label c78 calculates somethingc79:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=788,789 The CENTER action with label c79 calculates somethingc80:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=798,799 The CENTER action with label c80 calculates somethingc81:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=808,809 The CENTER action with label c81 calculates somethingc82:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=818,819 The CENTER action with label c82 calculates somethingc83:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=828,829 The CENTER action with label c83 calculates somethingc84:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=838,839 The CENTER action with label c84 calculates somethingc85:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=848,849 The CENTER action with label c85 calculates somethingc86:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=858,859 The CENTER action with label c86 calculates somethingc87:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=868,869 The CENTER action with label c87 calculates somethingc88:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=878,879 The CENTER action with label c88 calculates somethingc89:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=888,889 The CENTER action with label c89 calculates somethingc90:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=898,899 The CENTER action with label c90 calculates somethingc91:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=908,909 The CENTER action with label c91 calculates somethingc92:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=918,919 The CENTER action with label c92 calculates somethingc93:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=928,929 The CENTER action with label c93 calculates somethingc94:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=938,939 The CENTER action with label c94 calculates somethingc95:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=948,949 The CENTER action with label c95 calculates somethingc96:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=958,959 The CENTER action with label c96 calculates somethingc97:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=968,969 The CENTER action with label c97 calculates somethingc98:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=978,979 The CENTER action with label c98 calculates somethingc99:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=988,989 The CENTER action with label c99 calculates somethingc100:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=998,999 The CENTER action with label c100 calculates somethingc101:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1008,1009 The CENTER action with label c101 calculates somethingc102:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1018,1019 The CENTER action with label c102 calculates somethingc103:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1028,1029 The CENTER action with label c103 calculates somethingc104:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1038,1039 The CENTER action with label c104 calculates somethingc105:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1048,1049 The CENTER action with label c105 calculates somethingc106:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1058,1059 The CENTER action with label c106 calculates somethingc107:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1068,1069 The CENTER action with label c107 calculates somethingc108:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1078,1079 The CENTER action with label c108 calculates somethingc109:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1088,1089 The CENTER action with label c109 calculates somethingc110:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1098,1099 The CENTER action with label c110 calculates somethingc111:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1108,1109 The CENTER action with label c111 calculates somethingc112:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1118,1119 The CENTER action with label c112 calculates somethingc113:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1128,1129 The CENTER action with label c113 calculates somethingc114:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1138,1139 The CENTER action with label c114 calculates somethingc115:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1148,1149 The CENTER action with label c115 calculates somethingc116:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1158,1159 The CENTER action with label c116 calculates somethingc117:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1168,1169 The CENTER action with label c117 calculates somethingc118:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1178,1179 The CENTER action with label c118 calculates somethingc119:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1188,1189 The CENTER action with label c119 calculates somethingc120:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1198,1199 The CENTER action with label c120 calculates somethingCHcenter:the group of atoms that you are calculating the Gyration Tensor forGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=c1,c2,c3,c4,c5,c6,c7,c8,c9,c10,c11,c12,c13,c14,c15,c16,c17,c18,c19,c20,c21,c22,c23,c24,c25,c26,c27,c28,c29,c30,c31,c32,c33,c34,c35,c36,c37,c38,c39,c40,c41,c42,c43,c44,c45,c46,c47,c48,c49,c50,c51,c52,c53,c54,c55,c56,c57,c58,c59,c60,c61,c62,c63,c64,c65,c66,c67,c68,c69,c70,c71,c72,c73,c74,c75,c76,c77,c78,c79,c80,c81,c82,c83,c84,c85,c86,c87,c88,c89,c90,c91,c92,c93,c94,c95,c96,c97,c98,c99,c100,c101,c102,c103,c104,c105,c106,c107,c108,c109,c110,c111,c112,c113,c114,c115,c116,c117,c118,c119,c120 # --- End of included input --- The GROUP action with label CHcenter calculates somethingC:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=3-1200:10 The GROUP action with label C calculates somethingCA:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=2-1200:10 The GROUP action with label CA calculates somethingN:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1-1200:10 # Define the CV The GROUP action with label N calculates somethingthe numerical indexes for the set of atoms in the groupGRAPHMOL... LABEL=model CENTER=COM START1=C END1=CA START2=N END2=C START3=N END3=CA START4=CHcenter END4=CA KCUT=6 MODEL=model.pt ... GRAPHMOLThis action is not part of PLUMED and was included by using a LOAD command More detailsMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=metada label for the action so that its output can be referenced in the input to other actionsARG=model.node-0,model.node-1the input for this action is the scalar output from one or more other actionsSIGMA=0.15,0.1the widths of the Gaussian hillsHEIGHT=8.3 # this is 2kt at 500 Kthe heights of the Gaussian hillsFILE=HILLS # File where the information of the gaussians is printeda file in which the list of added hills is storedBIASFACTOR=100use well tempered metadynamics and use this bias factorTEMP=500.0the system temperature - this is only needed if you are doing well-tempered metadynamicsPACE=500the frequency for hill additionGRID_MIN=0.0,0.0the lower bounds for the gridGRID_MAX=12.0,15.0the upper bounds for the gridCALC_RCT... METADcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
The METAD action with label metad calculates the following quantities:
Quantity Description metad.bias the instantaneous value of the bias potential metad.rbias the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct] metad.rct the reweighting factor c(t) Print quantities to a file. More detailsARG=model.*,metadthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities