Project ID: plumID:24.013
Source: plumed_alanine_dp.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=reference.pdb
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. 
METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=phi,psi SIGMAthe widths of the Gaussian hills=0.1,0.1 HEIGHTthe heights of the Gaussian hills=1 BIASFACTORuse well tempered metadynamics and use this bias factor=20 GRID_MINthe lower bounds for the grid=-pi,-pi GRID_MAXthe upper bounds for the grid=pi,pi GRID_BINthe number of bins for the grid=201,201 PACEthe frequency for hill addition=100 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=298.8 FILE a file in which the list of added hills is stored=HILLS
PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=position ARGthe labels of the values that you would like to print to the file=phi,psi STRIDE the frequency with which the quantities of interest should be output=10