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Package Usage: pypi: GromacsWrapper

A Python wrapper around the Gromacs tools.
14 versions
Latest release: about 1 year ago
692 downloads last month

View more package details: https://packages.ecosyste.ms/registries/pypi.org/packages/GromacsWrapper

View more repository details: https://repos.ecosyste.ms/hosts/GitHub/repositories/Becksteinlab%2FGromacsWrapper

Dependent Repos 13

rseng/rsepedia-analysis
Exploring clustering of research software encyclopedia entries
  • ==0.8.0 _repos/github/KIT-MBS/pyREX/setup.py

Size: 433 MB - Last synced: 3 days ago - Pushed: 4 days ago

Becksteinlab/MDPOW
Calculation of water/solvent partition coefficients with Gromacs.
  • >=0.5.1 doc/requirements.txt
  • >=0.5.1 setup.py

Size: 739 MB - Last synced: 18 days ago - Pushed: 3 months ago

ur-whitelab/peptidesim
Automated peptide simulation tool with gromacs, gromacswrapper, plumed
  • * package/setup.py

Size: 890 KB - Last synced: 13 days ago - Pushed: over 2 years ago

IMTEK-Simulation/code-snippets
Code snippets for pre- and postprocessing simulation runs with Ovito, ASE and other tools
  • * container_recipes/soft-matter/conf/python/requirements.txt
  • >=0.8.0 requirements.txt

Size: 6.59 MB - Last synced: 5 months ago - Pushed: 11 months ago

CTCNano/proto_md
Prototyping toolkit for multiscale molecular dynamics
  • * setup.py

Size: 5.36 MB - Last synced: about 1 year ago - Pushed: over 2 years ago

AndySomogyi/dms
dms
  • * setup.py

Size: 1000 KB - Last synced: about 1 year ago - Pushed: almost 11 years ago

nxwi/illacceptanything Fork of illacceptanything/illacceptanything
The project where literally anything* goes.
  • * data/requirements.txt

Size: 1.33 GB - Last synced: 7 months ago - Pushed: over 1 year ago

illacceptanything/illacceptanything
The project where literally anything* goes.
  • * data/requirements.txt

Size: 1.47 GB - Last synced: about 13 hours ago - Pushed: 3 months ago

AnguseZhang/dpgen Fork of deepmodeling/dpgen
The deep potential generator
  • >=0.8.0 setup.py

Size: 7.83 MB - Last synced: 11 months ago - Pushed: 11 months ago

Cloudac7/dpgen Fork of deepmodeling/dpgen
The deep potential generator
  • >=0.8.0 setup.py

Size: 7.29 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

wangzyphysics/dpgen Fork of deepmodeling/dpgen
The deep potential generator
  • >=0.8.0 setup.py

Size: 9.08 MB - Last synced: 5 months ago - Pushed: 5 months ago

simonlichtinger/PyMEMENTO
PyMEMENTO
  • * setup.py

Size: 4.87 MB - Last synced: 7 days ago - Pushed: 5 months ago

pxlxingliang/dpgen Fork of deepmodeling/dpgen
The deep potential generator
  • >=0.8.0 setup.py

Size: 8.02 MB - Last synced: 7 months ago - Pushed: 7 months ago

KIT-MBS/pyrexMD
Workflow-orientated python package for Replica Exchange Molecular Dynamics
  • ==0.8.0 requirements.txt
  • ==0.8.0 setup.py

Size: 229 MB - Last synced: about 1 year ago - Pushed: about 2 years ago

Tubbz-alt/dms Fork of AndySomogyi/dms
dms
  • * setup.py

Size: 1000 KB - Last synced: about 1 year ago - Pushed: almost 11 years ago

ntchambers/illacceptanything
The project where literally anything* goes
  • * requirements.txt

Last synced: over 1 year ago

floatingCatty/dpgen Fork of deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  • >=0.8.0 pyproject.toml

Size: 7.78 MB - Last synced: 10 months ago - Pushed: about 1 year ago

TheBearodactyl/illacceptanything Fork of illacceptanything/illacceptanything
The project where literally anything* goes.
  • * data/requirements.txt

Size: 1.33 GB - Last synced: 9 months ago - Pushed: 9 months ago

dingzhaohan/dpgen Fork of deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  • >=0.8.0 pyproject.toml

Size: 7.92 MB - Last synced: 9 months ago - Pushed: 9 months ago

felix5572/dpgen Fork of deepmodeling/dpgen
The deep potential generator
  • >=0.8.0 setup.py

Size: 5.71 MB - Last synced: 9 months ago - Pushed: over 2 years ago

shdchen/dpgen Fork of deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  • >=0.8.0 pyproject.toml

Size: 7.76 MB - Last synced: 9 months ago - Pushed: about 1 year ago

a-ws-m/MDPOW Fork of Becksteinlab/MDPOW
Calculation of water/solvent partition coefficients with Gromacs.
  • >=0.5.1 doc/requirements.txt
  • >=0.5.1 setup.py

Size: 32.3 MB - Last synced: 7 months ago - Pushed: 7 months ago

braillescreen/illacceptanything Fork of illacceptanything/illacceptanything
The project where literally anything* goes.
  • * data/requirements.txt

Size: 1.47 GB - Last synced: 8 months ago - Pushed: about 1 year ago

boginw/illacceptanything Fork of illacceptanything/illacceptanything
The project where literally anything* goes.
  • * data/requirements.txt

Size: 1.33 GB - Last synced: 15 days ago - Pushed: 8 months ago

zhenming-xu/dpgen Fork of deepmodeling/dpgen
The deep potential generator
  • >=0.8.0 setup.py

Size: 5.83 MB - Last synced: 8 months ago - Pushed: over 2 years ago

deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  • >=0.8.0 pyproject.toml

Size: 8.08 MB - Last synced: 5 days ago - Pushed: 5 days ago

yuxuanzhuang/binding_fe_gmx
A collection of scripts for analysis and calculation of FE simulations, e.g. with AWH + FEP.
  • * requirements.txt

Size: 38.3 MB - Last synced: 5 months ago - Pushed: 5 months ago

MSDLLCpapers/AbMelt
  • ==0.8.5 requirements.txt

Size: 2.72 MB - Last synced: 6 days ago - Pushed: 6 days ago