PLUMED-NEST

Project ID: plumID:24.036
Source: DIDE/plumed_water.dat
Originally used with PLUMED version: 2.4
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

WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-6951

The WHOLEMOLECULES action with label  calculates somethingd0The 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=5825,6817

waterThe GROUP action with label water calculates the following quantities:
 Quantity   
 Type   
 Description  
water
atoms
indices of atoms specified in GROUP: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=6991-62728:3

COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5825 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=water R_0The r_0 parameter of the switching function=0.33
COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=6817 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=water R_0The r_0 parameter of the switching function=0.33

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=*   STRIDE the frequency with which the quantities of interest should be output=1   FILEthe name of the file on which to output these quantities=COLVAR