This plugin provides a wrapper around EMMIVox software for ensemble refinement using Gromacs and Plumed.
Installation
You will need to use 3.0+ version of Scipion to be able to run these protocols. To install the plugin, you have one option so far:
Developer’s version
download repository
git clone https://github.com/scipion-em/scipion-em-emmivox.git
install
scipion3 installp -p ./scipion-em-emmivox --devel
ProDy software will be installed automatically with the plugin but you can also use an another version by installing that one in your scipion3 environment.
Important: you need to have conda (miniconda3 or anaconda3) pre-installed to use this program.
Configuration variables
CONDA_ACTIVATION_CMD: If undefined, it will rely on conda command being in the PATH (not recommended), which can lead to execution problems mixing scipion python with conda ones. One example of this could can be seen below but depending on your conda version and shell you will need something different: CONDA_ACTIVATION_CMD = eval “$(/extra/miniconda3/bin/conda shell.bash hook)”
PRODY_ENV_ACT: If undefined, it will point to the prody-github as the default: PRODY_ENV_ACT = conda activate emmivox-1.0
It could be changed as follows: PRODY_ENV_ACT = conda activate emmivox-1.0
Protocols
There are currently no protocols, besides a hello world. These will be added later.
Right now the plugin is being used for installation.
Metadata
Release files for scipion-em-emmivox 0.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| scipion_em_emmivox-0.1.tar.gz | 22.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| scipion_em_emmivox-0.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 47.1 kB
Release files / scipion_em_emmivox-0.1.tar.gz
| Download URL | scipion_em_emmivox-0.1.tar.gz |
|---|---|
| Size | 22.3 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.1.0 CPython/3.8.18
|
Release files / scipion_em_emmivox-0.1-py3-none-any.whl
| Download URL | scipion_em_emmivox-0.1-py3-none-any.whl |
|---|---|
| Size | 24.8 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
e6422ca52161de5173b49a61bfa0373d406673170cad7d4d7a7f1500227ede6a
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.1.0 CPython/3.8.18
|