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fix some typos
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lmiq committed Feb 9, 2024
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2 changes: 1 addition & 1 deletion docs/src/assets/ComplexMixtures.py
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#
# ComplexMixtures.py
#
# A Python module to provide an inferface for the Julia ComplexMixtures.jl package.
# A Python module to provide an interface for the Julia ComplexMixtures.jl package.
#
# See: https://m3g.github.com/ComplexMixtures.jl
#
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2 changes: 1 addition & 1 deletion docs/src/assets/scripts/python/script3.py
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Expand Up @@ -7,7 +7,7 @@
protein = cm.select(atoms, "protein")
glyc = cm.select(atoms, "resname GLYC")

# load previusly computed MDDF results
# load previously computed MDDF results
results = cm.load("./glyc50.json")

# Select atoms by name
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6 changes: 3 additions & 3 deletions docs/src/python.md
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Expand Up @@ -57,13 +57,13 @@ The files required to run this example are:
- [system.pdb](https://raw.githubusercontent.com/m3g/ComplexMixturesExamples/main/Protein_in_Glycerol/Data/system.pdb): The PDB file of the complete system.
- [glyc50_sample.dcd](https://www.dropbox.com/scl/fi/n3gtyotavo00jtz8bajti/glyc50_sample.dcd?rlkey=5ax8t4w7e0dr5w0n5g797p02j&dl=0): A 30Mb sample trajectory file. The [full trajectory](https://www.dropbox.com/scl/fi/zfq4o21dkttobg2pqd41m/glyc50_traj.dcd?rlkey=el3k6t0fx6w5yiqktyx96gzg6&dl=0) can also be used, but it is a 1GB file.

To start, create a directory and copy the [`ComplexMixtures.py`](./assets/ComplexMixtures.py) file to it. Navigate into this directory, and, to start, set the number of threads that Julia will use, to run the calculations in parallel. Typicall, in `bash`, this means defining teh following environment variable:
To start, create a directory and copy the [`ComplexMixtures.py`](./assets/ComplexMixtures.py) file to it. Navigate into this directory, and, to start, set the number of threads that Julia will use, to run the calculations in parallel. Typically, in `bash`, this means defining teh following environment variable:
```bash
export JULIA_NUM_THREADS=8
```
where `8` is the number of CPU cores available in your computer. For further information about Julia multi-threading, and on setting this environment variable in other systems, please read [this section](https://docs.julialang.org/en/v1/manual/multi-threading/#Starting-Julia-with-multiple-threads) of the Julia manual.

Finall, each script can be executed with, for example:
Finally, each script can be executed with, for example:
```bash
python3 script.py
```
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![](./assets/scripts/python/mddf_kb.png)

In the top plot, we see that glycerol and water display clear solvation shells around the protein,
with glycerol having a gerater peak. This accumulation leads to a greater (less negative) KB integral for glycerol than water, as shown in the second plot. This indicates that the proteni is preferentially solvated by glycerol in this system (assuming that sampling is adequate in this small
with glycerol having a greater peak. This accumulation leads to a greater (less negative) KB integral for glycerol than water, as shown in the second plot. This indicates that the protein is preferentially solvated by glycerol in this system (assuming that sampling is adequate in this small
trajectory).

### [Atomic contributions to the MDDF](@id python-plotting2)
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2 changes: 1 addition & 1 deletion docs/src/updating_scripts.md
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Expand Up @@ -17,7 +17,7 @@ water = AtomSelection(water; natomspermol=3)

## Group contributions syntax

The syntax to computing group contributions is improved. Previusly, the `contrib` or
The syntax to computing group contributions is improved. Previously, the `contrib` or
`contributions` functions required three somewhat redundant parameters.
- Before:
The call to `contributions` required 3 parameters: the `Selection` structure,
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