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Martin Kurečka
Plumed AlphaFold
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061d6c1c
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061d6c1c
authored
4 years ago
by
Massimiliano Bonomi
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user-doc/tutorials/a-master-ISDD-1.txt
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061d6c1c
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@@ -161,8 +161,8 @@ for this project contains the following files:
The archive contains the following files:
- `GB1_native.pdb`: a PDB file with the native structure of the GB1 protein.
- `traj-whole.xtc`: a trajectory in `xtc` format.
To make the exercise easier, GB1 has been made whole already
.
- `traj-broken.xtc
: the same trajectory as it was originally produced by GROMACS. Here GB1 is broken by periodic boundary conditions.
- `traj-whole.xtc`: a trajectory in `xtc` format.
GB1 has already been made whole by fixing discontinuities due to periodic boundary conditions
.
- `traj-broken.xtc
`
: the same trajectory as it was originally produced by GROMACS. Here GB1 is broken by periodic boundary conditions.
The archive can be unpacked using the following command:
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@@ -181,7 +181,7 @@ To analyze the trajectories provided here, we will:
- create a PLUMED input file with a text editor (typically called `plumed.dat`) similar to the one above;
- run the PLUMED \ref driver utility.
Notice that you can also visualize trajectories with VMD
directly.
Notice that you can also visualize trajectories with VMD
(always a good idea!).
For example, the trajectory `traj-whole.xtc` can be visualized with the command:
\verbatim
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@@ -192,7 +192,7 @@ Let's prepare a PLUMED input file to calculate:
- the gyration radius of all CA protein atoms (\ref GYRATION). Look in the `GB1_native.pdb` file
to retrieve the list of indexes of the CA atoms;
- the total number of contacts (\ref COORDINATION) between all protein CA atoms.
For \ref COORDINATION, set reference distance `R_0` to 8.0 A (be careful with units!
!
).
For \ref COORDINATION, set reference distance `R_0` to 8.0 A (be careful with units!).
Below you can find a sample `plumed.dat` file that you can use as a template.
Whenever you see an highlighted \highlight{FILL} string, be careful because this is a string that you must replace.
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