PLUMED-NEST

Project ID: plumID:22.008
Source: Ag5/T300/plumed.dat
Originally used with PLUMED version: 2.7
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=0.0101805 ENERGYthe units of energy=96.4853329
The UNITS action with label  calculates somethingcThe COORDINATION action with label c calculates the following quantities:
 Quantity   
 Type   
 Description  
c
scalar
the value of the coordination: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1-5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=1-5 R_0The r_0 parameter of the switching function=2.8
c: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1-5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=1-5 R_0The r_0 parameter of the switching function=2.8  D_0 The d_0 parameter of the switching function=0.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=0
rThe GYRATION action with label r calculates the following quantities:
 Quantity   
 Type   
 Description  
r
scalar
the radius of gyration: GYRATIONCalculate the radius of gyration, or other properties related to it. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1-5
rrotThe COMBINE action with label rrot calculates the following quantities:
 Quantity   
 Type   
 Description  
rrot
scalar
a linear compbination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=c,r COEFFICIENTS the coefficients of the arguments in your function=0.07534,0.99715 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
crotThe COMBINE action with label crot calculates the following quantities:
 Quantity   
 Type   
 Description  
crot
scalar
a linear compbination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=c,r COEFFICIENTS the coefficients of the arguments in your function=0.99715,-0.07534 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=rrot ATthe positions of the wall=3. KAPPAthe force constant for the wall=50
LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=crot ATthe positions of the wall=5. KAPPAthe force constant for the wall=10
METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=crot,rrot SIGMAthe widths of the Gaussian hills=0.3,0.03 HEIGHTthe heights of the Gaussian hills=0.3 PACEthe frequency for hill addition=100 BIASFACTORuse well tempered metadynamics and use this bias factor=50 FILE a file in which the list of added hills is stored=HILLS
FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=100