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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