Project ID: plumID:19.076
Source: Pulling/001000/pleq1
Originally used with PLUMED version: 2.1
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
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=fs ENERGYthe units of energy=kcal/mol
The UNITS action with label calculates somethingrgThe GYRATION action with label rg calculates the following quantities:| Quantity | Type | Description |
| rg | scalar | the radius of gyration |
: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1-293
restrThe MOVINGRESTRAINT action with label restr calculates the following quantities:| Quantity | Type | Description |
| restr.bias | scalar | the instantaneous value of the bias potential |
| restr.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
| restr.rg_cntr | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. these quantities will named with the arguments of the bias followed by the character string _cntr. These quantities give the instantaneous position of the center of the harmonic potential. This particular component measures this quantity for the input CV named rg |
| restr.rg_work | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _work. These quantities tell the user how much work has been done by the potential in dragging the system along the various colvar axis. This particular component measures this quantity for the input CV named rg |
| restr.rg_kappa | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _kappa. These quantities tell the user the time dependent value of kappa. This particular component measures this quantity for the input CV named rg |
| restr.work | scalar | the total work performed changing this restraint |
: ...
MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. This action has hidden defaults. More details
ARGthe labels of the scalars on which the bias will act=rg
STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0 AT0ATx is equal to the position of the restraint at time STEPx=24.4671 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=10
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=1 AT1ATx is equal to the position of the restraint at time STEPx=24.4671 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=10
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restr: ...
MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. This action uses the defaults shown here. More details
ARGthe labels of the scalars on which the bias will act=rg
STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0 AT0ATx is equal to the position of the restraint at time STEPx=24.4671 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=10
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=1 AT1ATx is equal to the position of the restraint at time STEPx=24.4671 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=10
VERSE Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)=B
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PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rg,restr.rg_cntr,restr.rg_work FILEthe name of the file on which to output these quantities=workeq1 STRIDE the frequency with which the quantities of interest should be output=100000
ENDPLUMEDTerminate plumed input. More details
