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Martin Kurečka
Plumed AlphaFold
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1c31a797
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Commit
1c31a797
authored
4 years ago
by
Massimiliano Bonomi
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user-doc/tutorials/a-master-ISDD-1.txt
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@@ -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:
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