MDTraj: A modern, open library for the analysis of molecular dynamics trajectories
Project description
MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories and perform a variety of analyses, including fast RMSD, solvent accessible surface area, hydrogen bonding, etc. A highlight of MDTraj is the wide variety of molecular dynamics trajectory file formats which are supported, including RCSB pdb, GROMACS xtc, tng, and trr, CHARMM / NAMD dcd, AMBER binpos, AMBER NetCDF, AMBER mdcrd, TINKER arc and MDTraj HDF5.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distributions
File details
Details for the file mdtraj-1.9.5.tar.gz.
File metadata
- Download URL: mdtraj-1.9.5.tar.gz
- Upload date:
- Size: 2.1 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.2.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/47.3.1.post20201211 requests-toolbelt/0.9.1 tqdm/4.48.2 CPython/3.8.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | f22c28c9dd51aa0f8692078dd3c2c7a338a7ca27cbd9aaeb669a60361e95adc4 |
|
| MD5 | 194af8a4503dd7caaa9707b59eaef131 |
|
| BLAKE2b-256 | d8cb5dcc31c7e2c4485bd2aea66233def28954f2dc530607f5c43fefab71a963 |
Provenance
File details
Details for the file mdtraj-1.9.5-cp39-cp39-manylinux1_x86_64.whl.
File metadata
- Download URL: mdtraj-1.9.5-cp39-cp39-manylinux1_x86_64.whl
- Upload date:
- Size: 6.0 MB
- Tags: CPython 3.9
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.2.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/47.3.1.post20201211 requests-toolbelt/0.9.1 tqdm/4.48.2 CPython/3.8.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 7eae1adc6aa876396c9797d80db3f71da831601fb1739da731e1de9ca8ac96ab |
|
| MD5 | ea8dffab3c46e27f4199c87e7b4dd7d5 |
|
| BLAKE2b-256 | 68532f666107565f4735abd859b6af6867353eb08d0e9728d90fb0abc12d578e |
Provenance
File details
Details for the file mdtraj-1.9.5-cp38-cp38-manylinux1_x86_64.whl.
File metadata
- Download URL: mdtraj-1.9.5-cp38-cp38-manylinux1_x86_64.whl
- Upload date:
- Size: 6.4 MB
- Tags: CPython 3.8
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.2.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/47.3.1.post20201211 requests-toolbelt/0.9.1 tqdm/4.48.2 CPython/3.8.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 84bb3ced0ff61c4b3b38a36d71837599f50c8723c5d9e555dced51d0d09e10a1 |
|
| MD5 | fd6b76c1c1d5ae4fa1ef389eb7dc3e0f |
|
| BLAKE2b-256 | 3bfd4ffba665d0b0346072f61d0e8ef7ab281202db445d99136c717c89169a97 |
Provenance
File details
Details for the file mdtraj-1.9.5-cp37-cp37m-manylinux1_x86_64.whl.
File metadata
- Download URL: mdtraj-1.9.5-cp37-cp37m-manylinux1_x86_64.whl
- Upload date:
- Size: 6.1 MB
- Tags: CPython 3.7m
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.2.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/47.3.1.post20201211 requests-toolbelt/0.9.1 tqdm/4.48.2 CPython/3.8.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8816f9a91826e46a413fd1a5ffd663b4076cf4c3b8930bb2046814d1438a88ee |
|
| MD5 | 5f3e19967abfff0dc0afbf2b309f3843 |
|
| BLAKE2b-256 | afda271e93bb98bc93ccac17bc1f31f814be4f9e7024ac19bf31af892a462030 |
Provenance
File details
Details for the file mdtraj-1.9.5-cp36-cp36m-manylinux1_x86_64.whl.
File metadata
- Download URL: mdtraj-1.9.5-cp36-cp36m-manylinux1_x86_64.whl
- Upload date:
- Size: 6.1 MB
- Tags: CPython 3.6m
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.2.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/47.3.1.post20201211 requests-toolbelt/0.9.1 tqdm/4.48.2 CPython/3.8.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | c02a9a589acc98dd3cc4db9b0cb21725f5e2cb9484c14cc4fa032a4663c7a1e9 |
|
| MD5 | f4832e2fce99834349dfbab371a968dc |
|
| BLAKE2b-256 | 1b773ac1597812fc28964662587d405f85986206192623b434f7d0fa1b4a6a5b |
