pypi.org "openmm" keyword
pytim 1.0.9
Python Tool for Interfacial Molecules Analysis28 versions - Latest release: 4 months ago - 1 dependent repositories - 146 downloads last month - 98 stars on GitHub - 1 maintainer
openmm-transformer 0.2
Cleaner way to manage custom forces in openmm2 versions - Latest release: about 7 years ago - 1 dependent repositories - 4 downloads last month - 5 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
miniomm 0.1.2
A simple OpenMM wrapper for common-case MD runs12 versions - Latest release: over 4 years ago - 1 dependent repositories - 20 downloads last month - 5 stars on GitHub - 1 maintainer
cg-openmm 1.0
Package containing tools to perform coarse-grained modeling in OpenMM.2 versions - Latest release: about 7 years ago - 1 dependent repositories - 28 downloads last month - 24 stars on GitHub - 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
open3spn2 0.3.2
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM7 versions - Latest release: about 3 years ago - 1 dependent repositories - 16 downloads last month - 19 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
cvpack 0.12.2
Useful Collective Variables for OpenMM14 versions - Latest release: over 2 years ago - 1 dependent package - 73 downloads last month - 18 stars on GitHub - 1 maintainer
openxps 0.2.0
Extended Phase-Space Simulations with OpenMM3 versions - Latest release: 23 days ago - 15 downloads last month - 5 stars on GitHub - 1 maintainer
jflows-md 0.6.1
Mixed-domain molecular potentials, flows, and samplers for jflows.3 versions - Latest release: 2 months ago - 66 downloads last month - 0 stars on GitHub - 1 maintainer
polyzymd 1.2.1
Molecular dynamics simulation toolkit for enzyme-polymer systems9 versions - Latest release: 7 months ago - 19 downloads last month - 9 stars on GitHub - 1 maintainer
mdw-zhong 0.1.2
Internal molecular dynamics workflow utilities for MD Workbench.3 versions - Latest release: 6 months ago - 0 stars on GitHub - 1 maintainer
condensimadapter 1.0.5
An automated workflow for protein condensate simulations, covering the main stages from coarse-gr...11 versions - Latest release: 4 months ago - 41 downloads last month - 4 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
mdscribe 0.7.4
A Toolset For Molecular Dynamics5 versions - Latest release: over 1 year ago - 23 downloads last month - 1 stars on GitHub - 1 maintainer
mdhelper 1.0.0
A batteries-included toolkit of analysis modules and helper functions3 versions - Latest release: over 2 years ago - 13 downloads last month - 8 stars on GitHub - 1 maintainer
Related Keywords
molecular-dynamics
12
amber
7
forcefield
5
gromacs
4
smirnoff-force-field
3
open-force-field-consortium
3
nsf-grant-che-1738979
3
simulation
3
molecular-mechanics
3
forcefield-parameterization
3
force-fields
3
chemical-environment-perception
3
force field
3
molecular mechanics
3
parameterization
3
namd
2
lammps
2
mdanalysis
2
enhanced-sampling
2
protein
2
molecular
2
charmm
1
data-analysis
1
interfaces
1
analysis
1
simulations
1
interfacial-atoms
1
jax
1
boltzmann-generator
1
normalizing-flows
1
coarse-grained
1
condensate
1
polymer
1
dna
1
mdtraj
1
molecular-simulations
1
python
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sasa
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scientific-computing
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willard-chandler
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docking
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mmgbsa
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workflow
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free-energy
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ligand
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mcpb
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metal
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pyscf
1
qmmm
1
resp
1
dynamics
1
openmm-wrapper
1
md-simulation
1
interoperability
1
molecular-simulation
1
command-line
1
coarse-grained-molecular-dynamics
1
yank
1
Molecular Dynamics
1
OpenMM
1
PROTAC
1
Ternary Complex Modeling
1
desmond
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modeling
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ternary
1
free-energy-perturbation
1
fep
1
thermodynamic-integration
1
mbar
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bennett-acceptance-ratio
1
alchemical-free-energy
1
drug-discovery
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binding-free-energy
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cycle-closure
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reproducibility
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collective-variables
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metadynamics
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enzyme
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openff
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