PLUMED-NEST

Project ID: plumID:22.012
Source: Ayala_et_al_2022_PLUMED/plumed_DNAJB1_wt_distances.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 E173 and H244#####

center_E173The CENTER_FAST action with label center_E173 calculates the following quantities:
 Quantity   
 Type   
 Description  
center_E173
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=297,298

D_173_244The DISTANCE action with label D_173_244 calculates the following quantities:
 Quantity   
 Type   
 Description  
D_173_244
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=center_E173,1457 


######Distance between E174 and S171, C179, K181


174OEThe CENTER_FAST action with label 174OE calculates the following quantities:
 Quantity   
 Type   
 Description  
174OE
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=312,313
181HZThe CENTER_FAST action with label 181HZ calculates the following quantities:
 Quantity   
 Type   
 Description  
181HZ
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=416,417,418

D_174OE_171HG1The DISTANCE action with label D_174OE_171HG1 calculates the following quantities:
 Quantity   
 Type   
 Description  
D_174OE_171HG1
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=174OE,264

D_174O_179HNThe DISTANCE action with label D_174O_179HN calculates the following quantities:
 Quantity   
 Type   
 Description  
D_174O_179HN
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=315,375

D_174OE_181HZThe DISTANCE action with label D_174OE_181HZ calculates the following quantities:
 Quantity   
 Type   
 Description  
D_174OE_181HZ
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=174OE,181HZ

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=D_173_244,D_174OE_171HG1,D_174O_179HN,D_174OE_181HZ FILEthe name of the file on which to output these quantities=COLVAR