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_E173: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=297,298

D_173_244: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=center_E173,1457 


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


The DISTANCE action with label D_173_244 calculates a scalar quantity174OE: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=312,313
181HZ: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=416,417,418

D_174OE_171HG1: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=174OE,264

The DISTANCE action with label D_174OE_171HG1 calculates a scalar quantityD_174O_179HN: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=315,375

The DISTANCE action with label D_174O_179HN calculates a scalar quantityD_174OE_181HZ: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=174OE,181HZ

The DISTANCE action with label D_174OE_181HZ calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=D_173_244,D_174OE_171HG1,D_174O_179HN,D_174OE_181HZ 
FILE
the name of the file on which to output these quantities
=COLVAR