PLUMED-NEST-TEST-SITE

Project ID: plumID:25.002
Source: M2R/plumed.dat
Originally used with PLUMED version: 2.8
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

UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A ENERGYthe units of energy=kcal/mol

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### Definition of path CVs ###
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The UNITS action with label  calculates somethingp1The PATHMSD action with label p1 calculates the following quantities:
 Quantity   
 Type   
 Description  
p1.sss
scalar
the position on the path
p1.zzz
scalar
the distance from the path: PATHMSDThis Colvar calculates path collective variables. More details REFERENCEthe pdb is needed to provide the various milestones=REPARAM.pdb LAMBDAthe lambda parameter is needed for smoothing, is in the units of plumed=0.71 NEIGH_STRIDEhow often the neighbor list needs to be calculated in time units=4 NEIGH_SIZEsize of the neighbor list=8

wall_zThe UPPER_WALLS action with label wall_z calculates the following quantities:
 Quantity   
 Type   
 Description  
wall_z.bias
scalar
the instantaneous value of the bias potential
wall_z.force2
scalar
the instantaneous value of the squared force due to this bias potential: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=p1.zzz ATthe positions of the wall=10 KAPPAthe force constant for the wall=1000.0

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### Adiabatic bias MD ###
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abmdThe ABMD action with label abmd calculates the following quantities:
 Quantity   
 Type   
 Description  
abmd.bias
scalar
the instantaneous value of the bias potential
abmd.p1.sss_min
scalar
one or multiple instances of this quantity can be referenced elsewhere in the input file.  These quantities will be named with the arguments of the bias followed by the character string _min. These quantities tell the user the minimum value assumed by rho_m(t). This particular component measures this quantity for the input CV named p1.sss
abmd.force2
scalar
the instantaneous value of the squared force due to this bias potential: ABMDAdds a ratchet-and-pawl like restraint on one or more variables. More details ARGthe labels of the scalars on which the bias will act=p1.sss TOThe array of target values=20.0 KAPPAThe array of force constants=0.05

PRINTPrint quantities to a file. More details   ARGthe labels of the values that you would like to print to the file=*  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
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=abmd.p1.sss_min STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=min_001.dat

ENDPLUMEDTerminate plumed input. More details