diff --git a/README.md b/README.md index 0c571d1..b3e7e5e 100644 --- a/README.md +++ b/README.md @@ -35,7 +35,7 @@ This tutorials aim to illustrate the process of **setting up a simulation** syst git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git cd biobb_wf_amber_md_setup conda env create -f conda_env/environment.yml -conda activate biobb_AMBER_MDsetup_tutorials +conda activate biobb_wf_amber_md_setup ``` *** diff --git a/binder/environment.yml b/binder/environment.yml index a8f222e..58cff95 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -1,4 +1,4 @@ -name: biobb_AMBER_MDsetup_tutorials +name: biobb_wf_amber_md_setup channels: - conda-forge - bioconda diff --git a/biobb_wf_amber_md_setup/docs/source/abcsetup_tutorial.md b/biobb_wf_amber_md_setup/docs/source/abcsetup_tutorial.md index 4a08228..f98af77 100644 --- a/biobb_wf_amber_md_setup/docs/source/abcsetup_tutorial.md +++ b/biobb_wf_amber_md_setup/docs/source/abcsetup_tutorial.md @@ -41,7 +41,7 @@ The main **steps of the pipeline** are: git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git cd biobb_wf_amber_md_setup conda env create -f conda_env/environment.yml -conda activate biobb_AMBER_MDsetup_tutorials +conda activate biobb_wf_amber_md_setup jupyter-notebook biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb ``` @@ -155,7 +155,7 @@ Model **DNA 3D structure** from a **nucleotide sequence** using the **nab tool** ```python # uncomment in case of experiencing issues with undefined AMBERHOME variable in the cell below: # import os -# os.environ['AMBERHOME'] = "/path/to/anaconda3/envs/biobb_AMBER_MDsetup_tutorials" # when running in Jupyter Notebook / Lab +# os.environ['AMBERHOME'] = "/path/to/anaconda3/envs/biobb_wf_amber_md_setup" # when running in Jupyter Notebook / Lab # os.environ['AMBERHOME'] = "/usr/local" # when running in Google Colab ``` diff --git a/biobb_wf_amber_md_setup/docs/source/mdsetup_lig_tutorial.md b/biobb_wf_amber_md_setup/docs/source/mdsetup_lig_tutorial.md index 981bdc2..855fdd3 100644 --- a/biobb_wf_amber_md_setup/docs/source/mdsetup_lig_tutorial.md +++ b/biobb_wf_amber_md_setup/docs/source/mdsetup_lig_tutorial.md @@ -31,7 +31,7 @@ This tutorial aims to illustrate the process of **setting up a simulation system git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git cd biobb_wf_amber_md_setup conda env create -f conda_env/environment.yml -conda activate biobb_AMBER_MDsetup_tutorials +conda activate biobb_wf_amber_md_setup jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb ``` diff --git a/biobb_wf_amber_md_setup/docs/source/mdsetup_ph_tutorial.md b/biobb_wf_amber_md_setup/docs/source/mdsetup_ph_tutorial.md index ee71a40..ce62c8e 100644 --- a/biobb_wf_amber_md_setup/docs/source/mdsetup_ph_tutorial.md +++ b/biobb_wf_amber_md_setup/docs/source/mdsetup_ph_tutorial.md @@ -30,7 +30,7 @@ This tutorial aims to illustrate the process of **setting up a simulation system git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git cd biobb_wf_amber_md_setup conda env create -f conda_env/environment.yml -conda activate biobb_AMBER_MDsetup_tutorials +conda activate biobb_wf_amber_md_setup jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb ``` diff --git a/biobb_wf_amber_md_setup/docs/source/mdsetup_tutorial.md b/biobb_wf_amber_md_setup/docs/source/mdsetup_tutorial.md index 7da24de..bdd5f1a 100644 --- a/biobb_wf_amber_md_setup/docs/source/mdsetup_tutorial.md +++ b/biobb_wf_amber_md_setup/docs/source/mdsetup_tutorial.md @@ -29,7 +29,7 @@ This tutorial aims to illustrate the process of **setting up a simulation system git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git cd biobb_wf_amber_md_setup conda env create -f conda_env/environment.yml -conda activate biobb_AMBER_MDsetup_tutorials +conda activate biobb_wf_amber_md_setup jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb ``` diff --git a/biobb_wf_amber_md_setup/docs/source/readme.md b/biobb_wf_amber_md_setup/docs/source/readme.md index 0c571d1..b3e7e5e 100644 --- a/biobb_wf_amber_md_setup/docs/source/readme.md +++ b/biobb_wf_amber_md_setup/docs/source/readme.md @@ -35,7 +35,7 @@ This tutorials aim to illustrate the process of **setting up a simulation** syst git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git cd biobb_wf_amber_md_setup conda env create -f conda_env/environment.yml -conda activate biobb_AMBER_MDsetup_tutorials +conda activate biobb_wf_amber_md_setup ``` *** diff --git a/biobb_wf_amber_md_setup/html/abcsetup/biobb_amber_ABC_setup.web.html b/biobb_wf_amber_md_setup/html/abcsetup/biobb_amber_ABC_setup.web.html index c181646..2492a42 100644 --- a/biobb_wf_amber_md_setup/html/abcsetup/biobb_amber_ABC_setup.web.html +++ b/biobb_wf_amber_md_setup/html/abcsetup/biobb_amber_ABC_setup.web.html @@ -7546,7 +7546,7 @@

Auxiliary libraries usedConda Installation

git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git
 cd biobb_wf_amber_md_setup
 conda env create -f conda_env/environment.yml
-conda activate biobb_AMBER_MDsetup_tutorials
+conda activate biobb_wf_amber_md_setup
 jupyter-notebook biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb
 

@@ -7736,7 +7736,7 @@

Model DNA 3D structure
# uncomment in case of experiencing issues with undefined AMBERHOME variable in the cell below:
 # import os
-# os.environ['AMBERHOME'] = "/path/to/anaconda3/envs/biobb_AMBER_MDsetup_tutorials" # when running in Jupyter Notebook / Lab
+# os.environ['AMBERHOME'] = "/path/to/anaconda3/envs/biobb_wf_amber_md_setup" # when running in Jupyter Notebook / Lab
 # os.environ['AMBERHOME'] = "/usr/local" # when running in Google Colab
 
diff --git a/biobb_wf_amber_md_setup/html/mdsetup/biobb_amber_setup_notebook.web.html b/biobb_wf_amber_md_setup/html/mdsetup/biobb_amber_setup_notebook.web.html index 5c3b98a..e4a0806 100644 --- a/biobb_wf_amber_md_setup/html/mdsetup/biobb_amber_setup_notebook.web.html +++ b/biobb_wf_amber_md_setup/html/mdsetup/biobb_amber_setup_notebook.web.html @@ -7536,7 +7536,7 @@

Auxiliary libraries usedConda Installation

git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git
 cd biobb_wf_amber_md_setup
 conda env create -f conda_env/environment.yml
-conda activate biobb_AMBER_MDsetup_tutorials
+conda activate biobb_wf_amber_md_setup
 jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb
 

diff --git a/biobb_wf_amber_md_setup/html/mdsetup_lig/biobb_amber_complex_setup_notebook.web.html b/biobb_wf_amber_md_setup/html/mdsetup_lig/biobb_amber_complex_setup_notebook.web.html index b14b4b3..d6294de 100644 --- a/biobb_wf_amber_md_setup/html/mdsetup_lig/biobb_amber_complex_setup_notebook.web.html +++ b/biobb_wf_amber_md_setup/html/mdsetup_lig/biobb_amber_complex_setup_notebook.web.html @@ -7538,7 +7538,7 @@

Auxiliary libraries usedConda Installation

git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git
 cd biobb_wf_amber_md_setup
 conda env create -f conda_env/environment.yml
-conda activate biobb_AMBER_MDsetup_tutorials
+conda activate biobb_wf_amber_md_setup
 jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb
 

diff --git a/biobb_wf_amber_md_setup/html/mdsetup_ph/biobb_amber_CpHMD_notebook.web.html b/biobb_wf_amber_md_setup/html/mdsetup_ph/biobb_amber_CpHMD_notebook.web.html index 80a6edc..d6fe87c 100644 --- a/biobb_wf_amber_md_setup/html/mdsetup_ph/biobb_amber_CpHMD_notebook.web.html +++ b/biobb_wf_amber_md_setup/html/mdsetup_ph/biobb_amber_CpHMD_notebook.web.html @@ -7540,7 +7540,7 @@

Auxiliary libraries usedConda Installation

git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git
 cd biobb_wf_amber_md_setup
 conda env create -f conda_env/environment.yml
-conda activate biobb_AMBER_MDsetup_tutorials
+conda activate biobb_wf_amber_md_setup
 jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb
 

diff --git a/biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb b/biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb index c614e3a..9fb61f8 100644 --- a/biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb +++ b/biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb @@ -47,7 +47,7 @@ "git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git\n", "cd biobb_wf_amber_md_setup\n", "conda env create -f conda_env/environment.yml\n", - "conda activate biobb_AMBER_MDsetup_tutorials\n", + "conda activate biobb_wf_amber_md_setup\n", "jupyter-notebook biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb\n", "```\n", "\n", @@ -204,7 +204,7 @@ "source": [ "# uncomment in case of experiencing issues with undefined AMBERHOME variable in the cell below:\n", "# import os\n", - "# os.environ['AMBERHOME'] = \"/path/to/anaconda3/envs/biobb_AMBER_MDsetup_tutorials\" # when running in Jupyter Notebook / Lab\n", + "# os.environ['AMBERHOME'] = \"/path/to/anaconda3/envs/biobb_wf_amber_md_setup\" # when running in Jupyter Notebook / Lab\n", "# os.environ['AMBERHOME'] = \"/usr/local\" # when running in Google Colab" ] }, diff --git a/biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb b/biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb index 9456d48..76341d0 100644 --- a/biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb +++ b/biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb @@ -35,7 +35,7 @@ "git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git\n", "cd biobb_wf_amber_md_setup\n", "conda env create -f conda_env/environment.yml\n", - "conda activate biobb_AMBER_MDsetup_tutorials\n", + "conda activate biobb_wf_amber_md_setup\n", "jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb\n", "```\n", "\n", @@ -1634,7 +1634,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.3" + "version": "3.8.9" }, "vscode": { "interpreter": { diff --git a/biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb b/biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb index e8132f2..aa0d08b 100644 --- a/biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb +++ b/biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb @@ -37,7 +37,7 @@ "git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git\n", "cd biobb_wf_amber_md_setup\n", "conda env create -f conda_env/environment.yml\n", - "conda activate biobb_AMBER_MDsetup_tutorials\n", + "conda activate biobb_wf_amber_md_setup\n", "jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb\n", "```\n", "\n", diff --git a/biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb b/biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb index fc9d7a8..2874e59 100644 --- a/biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb +++ b/biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb @@ -36,7 +36,7 @@ "git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git\n", "cd biobb_wf_amber_md_setup\n", "conda env create -f conda_env/environment.yml\n", - "conda activate biobb_AMBER_MDsetup_tutorials\n", + "conda activate biobb_wf_amber_md_setup\n", "jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb\n", "```\n", "\n", diff --git a/conda_env/environment.yml b/conda_env/environment.yml index 371faa7..5791f7d 100644 --- a/conda_env/environment.yml +++ b/conda_env/environment.yml @@ -1,4 +1,4 @@ -name: biobb_AMBER_MDsetup_tutorials +name: biobb_wf_amber_md_setup channels: - conda-forge - bioconda