PLUMED-NEST

Project ID: plumID:21.025
Source: MU_Ions/T4P_WT_HSE_magnesium_100mM/plumed.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

d0The DISTANCE action with label d0 calculates the following quantities:
 Quantity   
 Type   
 Description  
d0
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=727,2885
d1The DISTANCE action with label d1 calculates the following quantities:
 Quantity   
 Type   
 Description  
d1
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=2791,4949
d2The DISTANCE action with label d2 calculates the following quantities:
 Quantity   
 Type   
 Description  
d2
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=4855,7013
d3The DISTANCE action with label d3 calculates the following quantities:
 Quantity   
 Type   
 Description  
d3
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=6974,478

uwThe UPPER_WALLS action with label uw calculates the following quantities:
 Quantity   
 Type   
 Description  
uw.bias
scalar
the instantaneous value of the bias potential
uw.force2
scalar
the instantaneous value of the squared force due to this bias potential: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d0,d1,d2,d3 KAPPAthe force constant for the wall=1000.0,1000.0,1000.0,1000.0 ATthe positions of the wall=2.5,2.7,2.5,2.0
lwThe LOWER_WALLS action with label lw calculates the following quantities:
 Quantity   
 Type   
 Description  
lw.bias
scalar
the instantaneous value of the bias potential
lw.force2
scalar
the instantaneous value of the squared force due to this bias potential: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d0,d1,d2,d3 KAPPAthe force constant for the wall=1000.0,1000.0,1000.0,1000.0 ATthe positions of the wall=1.0,1.2,1.0,0.5

PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=d0,d1,d2,d3,uw.bias,lw.bias STRIDE the frequency with which the quantities of interest should be output=50000