DISTANCE

This is part of the colvar module |

Calculate the distance between a pair of atoms.

By default the distance is computed taking into account periodic boundary conditions. This behavior can be changed with the NOPBC flag. Moreover, single components in Cartesian space (x,y, and z, with COMPONENTS) or single components projected to the three lattice vectors (a,b, and c, with SCALED_COMPONENTS) can be also computed.

Notice that Cartesian components will not have the proper periodicity! If you have to study e.g. the permeation of a molecule across a membrane, better to use SCALED_COMPONENTS.

- Examples

The following input tells plumed to print the distance between atoms 3 and 5, the distance between atoms 2 and 4 and the x component of the distance between atoms 2 and 4.

Click on the labels of the actions for more information on what each action computes

d1:DISTANCEATOMS=3,5the pair of atom that we are calculating the distance between.d2:DISTANCEATOMS=2,4the pair of atom that we are calculating the distance between.d2c:DISTANCEATOMS=2,4the pair of atom that we are calculating the distance between.COMPONENTSPRINT( default=off ) calculate the x, y and z components of the distance separately and store them as label.x,ARG=compulsory keywordthe labels of the values that you would like to print to the filed1,d2,d2c.x

The following input computes the end-to-end distance for a polymer of 100 atoms and keeps it at a value around 5.

Click on the labels of the actions for more information on what each action computes

Notice that NOPBC is used to be sure that if the end-to-end distance is larger than half the simulation box the distance is compute properly. Also notice that, since many MD codes break molecules across cell boundary, it might be necessary to use the WHOLEMOLECULES keyword (also notice that it should be *before* distance). The list of atoms provided to WHOLEMOLECULES here contains all the atoms between 1 and 100. Strictly speaking, this is not necessary. If you know for sure that atoms with difference in the index say equal to 10 are *not* going to be farther than half cell you can e.g. use

Click on the labels of the actions for more information on what each action computes

Just be sure that the ordered list provide to WHOLEMOLECULES has the following properties:

- Consecutive atoms should be closer than half-cell throughout the entire simulation.
- Atoms required later for the distance (e.g. 1 and 100) should be included in the list

The following example shows how to take into account periodicity e.g. in z-component of a distance

Click on the labels of the actions for more information on what each action computes