MD Workbench
Internal molecular dynamics workflow utilities for the Zhong lab. The PyPI package is mdw-zhong, and the Python import package is md_workbench.
Use environment.yml or scripts/install_mdw_env.sh to prepare the conda runtime, then run mdw gui, mdw run --config default_config.json, mdw plot --config default_config.json, or mdw report --config default_config.json.
For short-peptide or cyclic-peptide ligands supplied as PDB, use docking.ligand_input_mode = "pdb" with docking.docking_mode = "skip".
1 maintainer
Metadata
1 maintainer
Release files for mdw-zhong 0.1.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| mdw_zhong-0.1.2.tar.gz | 189.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| mdw_zhong-0.1.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 397.1 kB
Release files / mdw_zhong-0.1.2.tar.gz
| Download URL | mdw_zhong-0.1.2.tar.gz |
|---|---|
| Size | 189.0 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
ffdd7857b7de25a9b5a0abc1c3d43545402abd11a86ceede57520c17360031fc
|
|
BLAKE2b-256 checksum How to use checksums |
ee7a648c8e61cb77696a662839cadab2bdc1a4b3a8782a2096277d8a1ac541f2
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.15
|
Release files / mdw_zhong-0.1.2-py3-none-any.whl
| Download URL | mdw_zhong-0.1.2-py3-none-any.whl |
|---|---|
| Size | 208.1 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
95309d0973baad280932578fabf6351207621cbed11f4d3d05a2b6f94eceffc1
|
|
BLAKE2b-256 checksum How to use checksums |
9d4d1c4a740bd611a681a85e1930c8211470a6261dec5feddb9ca38efcbb70d4
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.15
|
