PLUMED-NEST

Project ID: plumID:19.059
Source: plumed.0.dat
Originally used with PLUMED version: 2.2.3
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

#RESTART
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=plumed_be-common.dat
# The command:
# INCLUDE FILE=plumed_be-common.dat
# ensures PLUMED loads the contents of the file called plumed_be-common.dat
# The contents of this file are shown below (click the red comment to hide them).
#RESTART
# randomize the exchange (not between consecutive indeces, here just 2 replicas, so it is not relevant)
The INCLUDE action with label plumed_be-common.dat calculates somethingRANDOM_EXCHANGESSet random pattern for exchanges. More details
# set up the two torsion collective variables 
# omega (use cv1 so it will be compatible with the METAGUI analysis plugin)
The RANDOM_EXCHANGES action with label  calculates somethingcv1The TORSION action with label cv1 calculates the following quantities:
 Quantity   
 Type   
 Description  
cv1
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=19,40,42,45
# psi (use cv2 so it will be compatible with the METAGUI analysis plugin)
cv2The TORSION action with label cv2 calculates the following quantities:
 Quantity   
 Type   
 Description  
cv2
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=41,45,53,55

# --- End of included input --- 
#METAD activates metadynamics
#ARG indicates variables to enhance (omega & psi)
#PACE indicates frequency of Gaussian deposition is 1000 time step (2ps)
#HEIGHT indicates that height of the Gaussians is 0.2 kJ/mol
#SIGMA indicates the width of the Gaussians on the biased cv, respectively

beThe METAD action with label be calculates the following quantities:
 Quantity   
 Type   
 Description  
be.bias
scalar
the instantaneous value of the bias potential: METADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=cv1 PACEthe frequency for hill addition=1000 HEIGHTthe heights of the Gaussian hills=0.2 SIGMAthe widths of the Gaussian hills=0.17
be: METADUsed to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More details ARGthe labels of the scalars on which the bias will act=cv1 PACEthe frequency for hill addition=1000 HEIGHTthe heights of the Gaussian hills=0.2 SIGMAthe widths of the Gaussian hills=0.17  FILE a file in which the list of added hills is stored=HILLS

#print in other file the values of the CVS and the bias potential
#STRIDE frequency of output
#ARG things to print, omega, psi
#FILE, name of the file to output; COLVAR

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500 ARGthe labels of the values that you would like to print to the file=cv1,cv2 FILEthe name of the file on which to output these quantities=COLVAR