How to install mdtraj via python pip

mdtraj - MDTraj: A modern, open library for the analysis of molecular dynamics trajectories, it belongs to Classifiers:

- Development Status :: 5 - Production/Stable
- Intended Audience :: Science/Research
- License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
- Operating System :: MacOS
- Operating System :: Microsoft
- Operating System :: Microsoft :: Windows
- Operating System :: POSIX
- Operating System :: Unix
- Programming Language :: C
- Topic :: Scientific/Engineering
- Topic :: Scientific/Engineering :: Bio-Informatics
- Topic :: Scientific/Engineering :: Chemistry

When you know about this project and you want to new install mdtraj to support your project or you get trouble as ModuleNotFoundError: No module named "mdtraj" or ImportError: cannot import name "mdtraj" in your project, let follow this tutorial to install mdtraj

Installation:

Step 1: First, ensure you installed pip in your os, to check pip has been installed on your computer

In Windows (CMD):

py -m pip --version

In Unix/macOS:

python3 -m pip --version

Ensure pip, setuptools, and wheel are up to date:

In Windows (CMD):

py -m pip install --upgrade pip setuptools wheel

In Unix/macOS:

python3 -m pip install --upgrade pip setuptools wheel

Optional - If you want to install in virtual environment:

In Windows (CMD):

- Install virtualenv - if you installed it, please ignore

py -m pip install --user virtualenv

- Create a virtual environment

py -m venv test_mdtraj_env

- Active the virtual environment

test_mdtraj_env\Scripts\active

In Unix/macOS:

- Install virtualenv - if you installed it, please ignore

pip3 install virtualenv

- Create a virtual environment

python3 -m venv test_mdtraj_env

- Active the virtual environment

source test_mdtraj_env/bin/active

Step 2: OK, now, let flow below content to start the installation mdtraj

To install mdtraj on Windows(CMD):

py -m pip install mdtraj

To install mdtraj on Unix/macOs:

pip install mdtraj

Step 3: If you want to install a specific mdtraj version, add ==<mdtraj version> to the end command line

Example:

pip install mdtraj==0.3

Please see the version list below table:

Version	Released date	Command
mdtraj 1.9.7	2021-11-12T17:16:52	Windows: `py -m pip install mdtraj==1.9.7` Unix/macOs: `pip install mdtraj==1.9.7`
mdtraj 1.9.6	2021-06-09T01:16:32	Windows: `py -m pip install mdtraj==1.9.6` Unix/macOs: `pip install mdtraj==1.9.6`
mdtraj 1.9.5	2021-01-04T21:01:16	Windows: `py -m pip install mdtraj==1.9.5` Unix/macOs: `pip install mdtraj==1.9.5`
mdtraj 1.9.4	2020-05-11T00:51:23	Windows: `py -m pip install mdtraj==1.9.4` Unix/macOs: `pip install mdtraj==1.9.4`
mdtraj 1.9.3	2019-05-17T13:54:06	Windows: `py -m pip install mdtraj==1.9.3` Unix/macOs: `pip install mdtraj==1.9.3`
mdtraj 1.9.2	2018-09-13T11:36:50	Windows: `py -m pip install mdtraj==1.9.2` Unix/macOs: `pip install mdtraj==1.9.2`
mdtraj 1.9.1	2017-09-04T02:32:49	Windows: `py -m pip install mdtraj==1.9.1` Unix/macOs: `pip install mdtraj==1.9.1`
mdtraj 1.8.0	2016-11-09T23:56:57	Windows: `py -m pip install mdtraj==1.8.0` Unix/macOs: `pip install mdtraj==1.8.0`
mdtraj 1.7.2	2016-05-03T00:02:20	Windows: `py -m pip install mdtraj==1.7.2` Unix/macOs: `pip install mdtraj==1.7.2`
mdtraj 1.6.1	2016-02-15T21:54:17	Windows: `py -m pip install mdtraj==1.6.1` Unix/macOs: `pip install mdtraj==1.6.1`
mdtraj 1.6.0	2016-02-15T21:48:04	Windows: `py -m pip install mdtraj==1.6.0` Unix/macOs: `pip install mdtraj==1.6.0`
mdtraj 1.5.1	2015-11-07T02:05:28	Windows: `py -m pip install mdtraj==1.5.1` Unix/macOs: `pip install mdtraj==1.5.1`
mdtraj 1.5.0	2015-11-06T17:32:58	Windows: `py -m pip install mdtraj==1.5.0` Unix/macOs: `pip install mdtraj==1.5.0`
mdtraj 1.4.2	2015-06-09T17:48:18	Windows: `py -m pip install mdtraj==1.4.2` Unix/macOs: `pip install mdtraj==1.4.2`
mdtraj 1.4.1	2015-06-08T19:32:54	Windows: `py -m pip install mdtraj==1.4.1` Unix/macOs: `pip install mdtraj==1.4.1`
mdtraj 1.4.0	2015-06-08T19:30:29	Windows: `py -m pip install mdtraj==1.4.0` Unix/macOs: `pip install mdtraj==1.4.0`
mdtraj 1.3.0	2015-02-25T21:38:43	Windows: `py -m pip install mdtraj==1.3.0` Unix/macOs: `pip install mdtraj==1.3.0`
mdtraj 1.2.0	2014-12-01T21:05:51	Windows: `py -m pip install mdtraj==1.2.0` Unix/macOs: `pip install mdtraj==1.2.0`
mdtraj 1.1.0	2014-11-11T03:48:06	Windows: `py -m pip install mdtraj==1.1.0` Unix/macOs: `pip install mdtraj==1.1.0`
mdtraj 1.0.0	2014-09-08T05:46:15	Windows: `py -m pip install mdtraj==1.0.0` Unix/macOs: `pip install mdtraj==1.0.0`
mdtraj 0.9.0	2014-06-10T20:05:08	Windows: `py -m pip install mdtraj==0.9.0` Unix/macOs: `pip install mdtraj==0.9.0`
mdtraj 0.8.0	2014-03-10T22:49:40	Windows: `py -m pip install mdtraj==0.8.0` Unix/macOs: `pip install mdtraj==0.8.0`
mdtraj 0.7.0	2014-02-22T02:50:22	Windows: `py -m pip install mdtraj==0.7.0` Unix/macOs: `pip install mdtraj==0.7.0`
mdtraj 0.6.1	2014-02-12T01:39:28	Windows: `py -m pip install mdtraj==0.6.1` Unix/macOs: `pip install mdtraj==0.6.1`
mdtraj 0.6.0	2014-01-22T02:09:28	Windows: `py -m pip install mdtraj==0.6.0` Unix/macOs: `pip install mdtraj==0.6.0`
mdtraj 0.5.1	2014-01-04T11:40:44	Windows: `py -m pip install mdtraj==0.5.1` Unix/macOs: `pip install mdtraj==0.5.1`
mdtraj 0.5.0	2014-01-04T01:22:50	Windows: `py -m pip install mdtraj==0.5.0` Unix/macOs: `pip install mdtraj==0.5.0`
mdtraj 0.4.3	2013-10-14T02:06:32	Windows: `py -m pip install mdtraj==0.4.3` Unix/macOs: `pip install mdtraj==0.4.3`
mdtraj 0.4.1	2013-08-15T00:41:15	Windows: `py -m pip install mdtraj==0.4.1` Unix/macOs: `pip install mdtraj==0.4.1`
mdtraj 0.4.0	2013-08-01T02:36:06	Windows: `py -m pip install mdtraj==0.4.0` Unix/macOs: `pip install mdtraj==0.4.0`
mdtraj 0.3.1	2013-07-01T02:23:07	Windows: `py -m pip install mdtraj==0.3.1` Unix/macOs: `pip install mdtraj==0.3.1`
mdtraj 0.3	2013-07-01T02:12:15	Windows: `py -m pip install mdtraj==0.3` Unix/macOs: `pip install mdtraj==0.3`

Step 4: Otherwise, you can install mdtraj from local archives:

Download the distribution file from mdtraj-1.9.7.tar.gz or the specific mdtraj version in the below list of distribution

After that, install by command:

On Windows(CMD):

py -m pip install <path_to_mdtraj_downloaded_file>

On Unix/macOs:

pip install <path_to_mdtraj_downloaded_file>

List distribution:

Project link:

- Homepage
- Download

How to install mdtraj via python pip

Installation:

Step 1: First, ensure you installed pip in your os, to check pip has been installed on your computer

Step 2: OK, now, let flow below content to start the installation mdtraj

Step 3: If you want to install a specific mdtraj version, add ==<mdtraj version> to the end command line

Step 4: Otherwise, you can install mdtraj from local archives:

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