pypi.org "GROMACS" keyword
Top 6.1% on pypi.org
25 versions - Latest release: about 1 year ago - 3 dependent packages - 8 dependent repositories - 57.3 thousand downloads last month - 249 stars on GitHub - 3 maintainers
alchemlyb 2.5.0
the simple alchemistry library25 versions - Latest release: about 1 year ago - 3 dependent packages - 8 dependent repositories - 57.3 thousand downloads last month - 249 stars on GitHub - 3 maintainers
mdpeditor 1.2.5
Edit simulation parameter input files for GROMACS16 versions - Latest release: over 4 years ago - 1 dependent repositories - 78 downloads last month - 1 stars on GitLab.com - 1 maintainer
mdlogreader 0.0.1 💰
A python wrapper around GROMACS log files for checking status of Molecular Dynamic Simulations1 version - Latest release: almost 6 years ago - 1 dependent repositories - 14 downloads last month - 1 stars on GitHub - 1 maintainer
grologs 0.0.2 💰
A python wrapper around GROMACS log files for checking status of Molecular Dynamic Simulations1 version - Latest release: almost 6 years ago - 1 dependent repositories - 11 downloads last month - 1 stars on GitHub - 1 maintainer
gmxbatch 0.0.2.dev0
Python tools for writing GROMACS batch scripts1 version - Latest release: over 6 years ago - 1 dependent repositories - 21 downloads last month - 2 stars on gitlab.com - 1 maintainer
cg2at2 1.0.2
CG2AT2: fragment-based conversion of coarse-grained (e.g. Martini) systems to atomistic resolution.2 versions - Latest release: 17 days ago - 0 downloads last month - 3 stars on GitHub - 1 maintainer
rigidbodyfit 1.2.1
Align biomolecular structures with densities11 versions - Latest release: over 3 years ago - 1 dependent repositories - 53 downloads last month - 2 stars on gitlab.com - 1 maintainer
samgen 0.1.2
Build self-assembled monolayer (SAM) surfaces for GROMACS1 version - Latest release: 5 months ago - 48 downloads last month - 0 stars on GitHub - 1 maintainer
lmp2gro 1.0.8
A tool to convert LAMMPS data files to GROMACS topologies8 versions - Latest release: 3 months ago - 32 downloads last month - 5 stars on GitHub - 1 maintainer
gmxtopology 0.3.0
A Python library for parsing and editing GROMACS topology files.4 versions - Latest release: 29 days ago - 54 downloads last month - 0 stars on GitHub - 1 maintainer
Top 8.8% on pypi.org
28 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 2.47 thousand downloads last month - 326 stars on GitHub - 1 maintainer
gmx-mmpbsa 1.7.0 💰
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calc...28 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 2.47 thousand downloads last month - 326 stars on GitHub - 1 maintainer
asyncmd 0.5.1
asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations u...6 versions - Latest release: 4 months ago - 217 downloads last month - 20 stars on GitHub - 1 maintainer
duivyinteractions 0.0.1
基于 MD 拓扑力场参数的分子间相互作用判定工具1 version - Latest release: about 2 months ago - 0 stars on GitHub - 1 maintainer
gmx-top4py 0.1.5
A Python library to parse GROMACS topology files and alter associated force fields parameters.3 versions - Latest release: about 1 year ago - 53 downloads last month - 1 maintainer
logdensity 0.1.dev0
take the logarithm of a cryo-EM density1 version - Latest release: almost 4 years ago - 13 downloads last month - 0 stars on gitlab.com - 1 maintainer
mdbrew 2.5.7
Postprocessing tools for the Molecular Dynamics simulation92 versions - Latest release: over 2 years ago - 73 downloads last month - 1 stars on GitHub - 1 maintainer
mrcsmooth 0.2
Downsample cryo-EM densities1 version - Latest release: over 4 years ago - 1 dependent repositories - 33 downloads last month - 1 stars on gitlab.com - 1 maintainer
gmxtop 0.0.2
Read and write GROMACS topology files and alter associated force fields parameters.2 versions - Latest release: 11 months ago - 40 downloads last month - 1 maintainer
Related Keywords
molecular dynamics
9
molecular-dynamics
4
gromacs
4
topology
3
simulation
2
logreader
2
logs
2
chemistry
2
LAMMPS
2
MD
2
AMBER
1
NAMD
1
analysis
1
alchemistry
1
FEP
1
free energy perturbation
1
thermodynamic integration
1
MBAR
1
free energy
1
protein-ligand
1
force field
1
free-energy
1
library
1
python
1
science
1
batch
1
GMX
1
scripting
1
molecular
1
dynamics
1
bioinformatics
1
CG
1
Martini
1
backmapping
1
gmx_MMPBSA
1
MMPBSA
1
MMGBSA
1
AmberTools
1
ambertools
1
energy-calculations
1
gmx
1
gmx-mmgbsa
1
gmx-mmpbsa
1
mmgbsa
1
mmpbsa
1
SAM
1
self-assembled-monolayer
1
Au(111)
1
conversion
1
high performance computing
1
HPC
1
slurm
1
SLURM
1
enhanced-sampling
1
molecular-dynamics-simulation
1
slurm-cluster
1
interaction analysis
1
tpr
1