Project ID: plumID:24.019
Source: ala2/7-adaptive-40ps/opes/0/plumed.dat
Originally used with PLUMED version: 2.9
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
tested onv2.10
tested onmaster
MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=input.pdb
pair1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,5
pair2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,6
pair3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,7
pair4: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,9
pair5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,11
pair6: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,15
pair7: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,16
pair8: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,17
pair9: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,19
pair10: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,6
pair11: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,7
pair12: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,9
pair13: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,11
pair14: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,15
pair15: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,16
pair16: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,17
pair17: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,19
pair18: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,7
pair19: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,9
pair20: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,11
pair21: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,15
pair22: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,16
pair23: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,17
pair24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,19
pair25: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,9
pair26: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,11
pair27: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,15
pair28: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,16
pair29: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,17
pair30: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,19
pair31: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,11
pair32: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,15
pair33: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,16
pair34: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,17
pair35: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,19
pair36: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,15
pair37: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,16
pair38: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,17
pair39: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,19
pair40: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,16
pair41: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,17
pair42: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,19
pair43: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,17
pair44: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,19
pair45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=17,19
tica0: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pair1,pair2,pair3,pair4,pair5,pair6,pair7,pair8,pair9,pair10,pair11,pair12,pair13,pair14,pair15,pair16,pair17,pair18,pair19,pair20,pair21,pair22,pair23,pair24,pair25,pair26,pair27,pair28,pair29,pair30,pair31,pair32,pair33,pair34,pair35,pair36,pair37,pair38,pair39,pair40,pair41,pair42,pair43,pair44,pair45 COEFFICIENTS the coefficients of the arguments in your function=-3.8789763558510995,2.5799568987291486,-5.107531852573498,1.2415414990120939,-0.23708900116095505,-7.845534788834517,3.4656825620718976,9.347634343839726,-1.3532086683415752,3.763318523199043,-2.0823713939080086,11.530520802126961,-2.0678238244656515,-0.7579221463696283,5.411602615346323,-11.901329934031464,-8.08475856265373,-1.0597856479085426,21.258345276879325,-16.737381796223453,13.07845062231035,-15.176234679376302,-20.159824811362636,16.227256425528704,-3.156043066076531,0.9922621244223498,-7.891052746447239,7.189024131719262,13.718651229619358,-5.099774445097151,27.350895767206772,0.3443563949303092,-7.6333332439892505,11.21375861282173,2.2317207565390795,1.4829216007143886,-2.675553839703211,-15.460123961200708,7.908376131637188,4.519521227804163,-0.26104911008719256,-6.116003479865864,5.0062610364533,0.1609638369183955,-7.699120056298718 PARAMETERS the parameters of the arguments in your function=0.14793206,0.23554253,0.23942723,0.37736514,0.46985096,0.45507910,0.47587387,0.54215042,0.65023246,0.12265400,0.13386633,0.24699632,0.35728471,0.32734440,0.36744060,0.41206731,0.52840113,0.22507163,0.28340231,0.40191476,0.34036292,0.38765113,0.40262109,0.50959110,0.14507431,0.24513329,0.24943681,0.29944994,0.34846052,0.47548652,0.15437548,0.15303349,0.24141877,0.24572214,0.38227046,0.25241096,0.32159147,0.33015009,0.45908219,0.12325800,0.13475260,0.24543985,0.22473502,0.27783004,0.14452999 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
tica1: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=pair1,pair2,pair3,pair4,pair5,pair6,pair7,pair8,pair9,pair10,pair11,pair12,pair13,pair14,pair15,pair16,pair17,pair18,pair19,pair20,pair21,pair22,pair23,pair24,pair25,pair26,pair27,pair28,pair29,pair30,pair31,pair32,pair33,pair34,pair35,pair36,pair37,pair38,pair39,pair40,pair41,pair42,pair43,pair44,pair45 COEFFICIENTS the coefficients of the arguments in your function=-1.0284232359442331,-0.11189619173402238,-5.041738294564907,1.7765576154735567,-3.268100290521192,-12.177517916388934,12.904229282608304,0.35442276782186133,-3.44487893762799,-6.440829566605922,7.700725644770633,2.290425263890155,2.4304564372058297,-3.2274523002278115,-19.7269113992782,14.306188155114919,6.946279136241224,1.9001838529944575,-15.349424064315645,4.311139778872364,24.252909954515342,-2.449699602066552,-11.449782346672992,-1.8317058894449605,13.798844007259968,-0.3939082727848911,-16.141031146494964,17.88225212212426,-3.0245513113682296,-7.179762607377906,-8.291730627590727,-3.7367159341939256,-6.474704047403058,9.398595486084506,8.699988730336177,14.439459790028495,-3.5494100566606,-2.691358017375163,-3.9075642682866016,15.689510454389845,-12.547731460317056,-2.6544839358652403,-0.7810877801495375,4.185327319758563,-0.7020828484440822 PARAMETERS the parameters of the arguments in your function=0.14793206,0.23554253,0.23942723,0.37736514,0.46985096,0.45507910,0.47587387,0.54215042,0.65023246,0.12265400,0.13386633,0.24699632,0.35728471,0.32734440,0.36744060,0.41206731,0.52840113,0.22507163,0.28340231,0.40191476,0.34036292,0.38765113,0.40262109,0.50959110,0.14507431,0.24513329,0.24943681,0.29944994,0.34846052,0.47548652,0.15437548,0.15303349,0.24141877,0.24572214,0.38227046,0.25241096,0.32159147,0.33015009,0.45908219,0.12325800,0.13475260,0.24543985,0.22473502,0.27783004,0.14452999 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
phi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=@phi-2the four atoms that are required to calculate the phi dihedral for residue 2. Click here for more information. 
psi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=@psi-2the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information. 
opes: OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details ...
    ARGthe labels of the scalars on which the bias will act=tica0,tica1
    PACEthe frequency for kernel deposition=500 BARRIERthe free energy barrier to be overcome=20
    SIGMA the initial widths of the kernels=1.1051554159234913,0.4416132091381086
    STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=../STATE
    STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=../STATE
    NLIST use neighbor list for kernels summation, faster but experimental
    WALKERS_MPI switch on MPI version of multiple walkers
...
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi,psi,tica0,tica1,opes.* STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=COLVAR