PLUMED-NEST-TEST-SITE

Project ID: plumID:21.050
Source: Rosenau_Grothaus_2021_plumed/plumed_D-TconTS1+3SL.dat
Originally used with PLUMED version: 2.6
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

# Distance between lactose holder amino acids (Y211 and Y408)
d_211_408The DISTANCE action with label d_211_408 calculates the following quantities:
 Quantity   
 Type   
 Description  
d_211_408
scalar
the DISTANCE between this pair of atoms: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3333,6237
#
# Center of D150 involving all atoms
c_D150The CENTER_FAST action with label c_D150 calculates the following quantities:
 Quantity   
 Type   
 Description  
c_D150
atoms
virtual atom calculated by CENTER_FAST action: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2375-2386
# Center of arginine 410
c_R410The CENTER_FAST action with label c_R410 calculates the following quantities:
 Quantity   
 Type   
 Description  
c_R410
atoms
virtual atom calculated by CENTER_FAST action: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=6277-6300
#
# Distance between D150 and R410
d_150_410The DISTANCE action with label d_150_410 calculates the following quantities:
 Quantity   
 Type   
 Description  
d_150_410
scalar
the DISTANCE between this pair of atoms: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=c_D150,c_R410
#
#PRINT everything
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d_211_408,d_150_410 FILEthe name of the file on which to output these quantities=COLVAR_D-TconTS1+3SL STRIDE the frequency with which the quantities of interest should be output=1