Skip to main content

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)

Source distribution for scipion-em-emmivox 0.1
File Size Uploaded
scipion_em_emmivox-0.1.tar.gz 22.3 kB Details

Built distribution (wheel)

Table of built distributions (wheels) for scipion-em-emmivox 0.1
File Interpreter ABI Platform
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
89c8588e9b3be66f7a0fb50f7370849dc7cd77a4c9b857d1ad8a8ae32b591802
BLAKE2b-256 checksum
How to use checksums
fea095ef878fb53bfcc7d800e1fc921b626f520ea0a4ec5a11b47d791d62cae9
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
7c4a4ba467a03659972e53e79248a5889871c8a601372d4c35272f8cf40cad99
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

Release history Release notifications | RSS feed

This release

0.1 This release

2 release files

Anthropic, PBC Visionary sponsor Bloomberg Visionary sponsor Hudson River Trading Visionary sponsor Meta Visionary sponsor NVIDIA Visionary sponsor Microsoft Sustainability sponsor Depot Continuous Integration AWS Cloud computing and Security Sponsor Datadog Monitoring Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page