Skip to content
Snippets Groups Projects
Commit 1c31a797 authored by Massimiliano Bonomi's avatar Massimiliano Bonomi
Browse files

list syntax

parent a1cb1494
No related branches found
No related tags found
No related merge requests found
......@@ -311,12 +311,12 @@ The file above instructs PLUMED to:
2. calculate the position of the virtual atom `last` as the \ref CENTER of atoms from 427 to 436;
3. calculate the distance between the two virtual atoms `first` and `last` and saves it in `d1`;
4. calculate the distance (ignoring periodic boundary conditions) between the two virtual atom `first` and `last` and saves it in `d2`;
5. print the content of `d1` and `d2` in the file `COLVAR` for every frame of the trajectory
5. print the content of `d1` and `d2` in the file `COLVAR` for every frame of the trajectory.
Notice that in the input above we have used two different ways of writing the atoms used in the \ref CENTER calculation:
1. `ATOMS=1,2,3,4,5,6,7,8` is the explicit list of the atoms we need
2. `ATOMS=427-436` is the range of atoms needed
1. `ATOMS=1,2,3,4,5,6,7,8` is the explicit list of the atoms we need;
2. `ATOMS=427-436` is the range of atoms needed.
Once you have prepared a PLUMED input file containing the above instructions, you can execute it on the trajectory `traj-broken.xtc`
by making use of the following command:
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment