PLUMED-NEST

Project ID: plumID:25.013
Source: annealing/plumed0.dat
Originally used with PLUMED version: 2.9
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

##provides info on the molecules present in the system##

#! vim:ft=plumed
rg0: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=17,39,46,61,83,90,105,127,134,149,171,178,193,215,222,237,259,266
The GYRATION action with label rg0 calculates the following quantities:
 Quantity   
 Description  
rg0.value
the radius that was computed from the weightsrg1: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=290,312,319,334,356,363,378,400,407,422,444,451,466,488,495,510,532,539
The GYRATION action with label rg1 calculates the following quantities:
 Quantity   
 Description  
rg1.value
the radius that was computed from the weightsrg2: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=563,585,592,607,629,636,651,673,680,695,717,724,739,761,768,783,805,812
The GYRATION action with label rg2 calculates the following quantities:
 Quantity   
 Description  
rg2.value
the radius that was computed from the weightsdist01: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=149,422
The DISTANCE action with label dist01 calculates the following quantities:
 Quantity   
 Description  
dist01.value
the DISTANCE between this pair of atomsdist12: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=149,695
The DISTANCE action with label dist12 calculates the following quantities:
 Quantity   
 Description  
dist12.value
the DISTANCE between this pair of atomsdist02: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=422,695

The DISTANCE action with label dist02 calculates the following quantities:
 Quantity   
 Description  
dist02.value
the DISTANCE between this pair of atomsPRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rg0,rg1,rg2,dist01,dist12,dist02 STRIDE the frequency with which the quantities of interest should be output=10000 FILEthe name of the file on which to output these quantities=0_annealing_output.txt