pypi.org "amber" keyword
aivy-mcp 0.9.0
MCP server for the Aivy Developer API: let your AI assistant read and control your own solar + ba...10 versions - Latest release: 1 day ago - 0 downloads last month - 1 stars on GitHub - 1 maintainer
mdprep 0.5.6
Reproducible Amber preparation for proteins, ligands, metal centers, and OpenMM MD.10 versions - Latest release: 1 day ago - 15 downloads last month - 1 stars on GitHub - 1 maintainer
ommprotocol 0.1.11
Easy to deploy MD protocols for OpenMM11 versions - Latest release: about 8 years ago - 2 dependent repositories - 11 downloads last month - 41 stars on GitHub - 1 maintainer
biology-files 0.3.4
Save and load common biology file formats10 versions - Latest release: about 1 year ago - 383 downloads last month - 9 stars on GitHub - 1 maintainer
mol-dynamics 0.1.2
Run GPU and SIMD-accelerated molecular dynamics simulations2 versions - Latest release: about 1 year ago - 10 downloads last month - 10 stars on GitHub - 1 maintainer
unleap 0.2.1
Recover a ligand's mol2, frcmod and OFF lib from a built Amber parm7/rst7 system3 versions - Latest release: 4 days ago - 1 maintainer
acellera-openff-toolkit 0.19.0
openff-toolkit5 versions - Latest release: 9 days ago - 341 downloads last month - 418 stars on GitHub - 1 maintainer
neoralab-openff-toolkit 0.1.3
OpenFF toolkit distribution maintained by Neoralab1 version - Latest release: 7 months ago - 10 downloads last month - 418 stars on GitHub - 1 maintainer
openff-toolkit
openff-toolkit1 version - Latest release: 7 days ago - 991 downloads last month - 418 stars on GitHub - 1 maintainer
openff-interchange 0.5.1
A project (and object) for storing, manipulating, and converting molecular mechanics data.1 version - Latest release: 8 months ago - 387 downloads last month - 97 stars on GitHub - 1 maintainer
Top 7.6% on pypi.org
129 versions - Latest release: 12 months ago - 2 dependent repositories - 995 downloads last month - 324 stars on GitHub - 1 maintainer
moltemplate 2.22.5
A general cross-platform text-based molecule builder for LAMMPS129 versions - Latest release: 12 months ago - 2 dependent repositories - 995 downloads last month - 324 stars on GitHub - 1 maintainer
acellera-modrna-params 0.1.4
OL3-consistent AMBER force-field parameters for modified RNA residues, generated with modXNA5 versions - Latest release: 4 months ago - 1 maintainer
rdk-amber 0.1.2
Map AMBER/GAFF atom types to elements and load AMBER-style mol2 files into RDKit.2 versions - Latest release: 3 months ago - 41 downloads last month - 0 stars on GitHub - 1 maintainer
amber-lang 2.9.3
The Amber columnar time-series engine, in process, with zero-copy NumPy/Arrow/pandas interop3 versions - Latest release: 24 days ago - 0 downloads last month - 0 stars on GitHub - 1 maintainer
amberprep 0.1.3
Web-based MD simulation pipeline with AMBER, ESMFold, docking, and PLUMED2 versions - Latest release: 9 months ago - 106 downloads last month - 1 stars on GitHub - 1 maintainer
Top 8.3% on pypi.org
15 versions - Latest release: 29 days ago - 2 dependent packages - 1 dependent repositories - 2.88 thousand downloads last month - 264 stars on GitHub - 2 maintainers
acpype 2026.10.8 💰
ACPYPE - AnteChamber PYthon Parser interfacE15 versions - Latest release: 29 days ago - 2 dependent packages - 1 dependent repositories - 2.88 thousand downloads last month - 264 stars on GitHub - 2 maintainers
longbow 1.5.5
Biomolecular simulation remote job submission tool.21 versions - Latest release: 4 months ago - 1 dependent repositories - 855 downloads last month - 18 stars on GitHub - 1 maintainer
fepcert 1.2.0
Automated Quality-Control, Phase Space Overlap, and Thermodynamic Cycle Closure Certification for...1 version - Latest release: about 1 month ago - 0 downloads last month - 0 stars on GitHub - 1 maintainer
aiida-amber 2.3.1
AiiDA plugin that wraps amber molecular dynamics executables9 versions - Latest release: about 1 month ago - 204 downloads last month - 2 stars on GitHub - 3 maintainers
mmpbsa-analysis-software 1.0
MMPBSA Analysis Software using GROMACS and APBS1 version - Latest release: over 2 years ago - 20 downloads last month - 1 maintainer
Related Keywords
molecular-dynamics
8
openmm
7
gromacs
5
forcefield
4
force-fields
4
force field
4
smirnoff-force-field
3
open-force-field-consortium
3
nsf-grant-che-1738979
3
molecular-mechanics
3
forcefield-parameterization
3
chemical-environment-perception
3
parameterization
3
molecular mechanics
3
charmm
3
lammps
3
mol2
3
bioinformatics
2
gaff
2
namd
2
ambertools
2
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mmcif
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plugin
2
aiida
2
biology
2
ligand
2
resp
1
columnar
1
rdkit
1
opls
1
open-science
1
molecule-editor
1
molecule-builder
1
time-series
1
lammps-tool
1
lammps-script-creator
1
lammps-data
1
coarse-grained-molecular-dynamics
1
hft
1
ESPResSo
1
molecule builder
1
molecule editor
1
LAMMPS
1
arrow
1
vector
1
simulation
1
qmmm
1
pyscf
1
protein
1
metal
1
mcpb
1
computational-chemistry
1
plumed
1
autodock-vina
1
docking
1
esmfold
1
protein-structure
1
md-simulation
1
sungrow
1
solar
1
sigenergy
1
mcp
1
home-energy
1
energy
1
battery
1
apbs
1
mmpbsa
1
atom types
1
cheminformatics
1
array
1
fep
1
free-energy-perturbation
1
torque
1
supercomputer
1
slurm
1
sge
1
scientific-computing
1
pbs-pro
1
lsf-jobs
1
job-submission
1
job-scheduler
1
job-queue
1
high-performance-computing
1
biosimulation
1
automation
1
aiida-gromacs
1
command-line
1
modxna
1
modified-nucleotides
1
force-field
1
rna
1
molecular-simulation
1
interoperability
1
kdb+
1
q
1
kdb
1
molecular dynamics
1
frcmod
1
tleap
1