pypi.org "forcefield" keyword
lammps-step 2026.11.6
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.139 versions - Latest release: about 16 hours ago - 1 dependent repositories - 2.5 thousand downloads last month - 2 stars on GitHub - 1 maintainer
qforce 0.6.14
Q-Force: Quantum mechanically augmented molecular force fields12 versions - Latest release: almost 3 years ago - 1 dependent repositories - 65 downloads last month - 63 stars on GitHub - 1 maintainer
mopac-step 2026.11.5
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC83 versions - Latest release: 1 day ago - 1 dependent repositories - 909 downloads last month - 1 maintainer
pymacromol 0.1-dev-r117
Python module to read macro molecules and forcefield files and process it.1 version - Latest release: about 3 years ago - 2 dependent repositories - 1 maintainer
offpele 0.3.1
Open Force Field to PELE4 versions - Latest release: about 6 years ago - 1 dependent repositories - 51 downloads last month - 13 stars on GitHub - 1 maintainer
fretlabel 0.2.1
PyMOL plugin to interactively label nucleic acids with fluorophores in silico4 versions - Latest release: over 1 year ago - 1 dependent repositories - 57 downloads last month - 5 stars on GitHub - 1 maintainer
forcefield-step 2026.2.26
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.47 versions - Latest release: 8 months ago - 1 dependent repositories - 165 downloads last month - 1 maintainer
dimerizer 1.0.1
The dimerizer script for Dimer simulations in Gromacs1 version - Latest release: about 9 years ago - 1 dependent repositories - 21 downloads last month - 1 stars on GitHub - 1 maintainer
auto-fox 0.10.2
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors ...4 versions - Latest release: about 4 years ago - 60 downloads last month - 12 stars on GitHub - 2 maintainers
peleffy 1.4.4
PELE Force Field Yielder14 versions - Latest release: over 3 years ago - 3 dependent repositories - 182 downloads last month - 13 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
lammps-mdi 0.1.12
MDI engine drivers for LAMMPS — MACE and other ML forcefields via MolSSI Driver Interface13 versions - Latest release: about 2 months ago - 487 downloads last month - 0 stars on GitHub - 1 maintainer
llama-index-forcefield 0.1.1
LlamaIndex integration for ForceField AI security -- scan prompts and moderate outputs in your Ll...2 versions - Latest release: 7 months ago - 90 downloads last month - 1 stars on GitHub - 1 maintainer
langchain-forcefield 0.1.1
LangChain integration for ForceField AI security -- scan prompts and moderate outputs in your Lan...2 versions - Latest release: 7 months ago - 110 downloads last month - 1 stars on GitHub - 1 maintainer
py-electrostatic 0.2
Force-field to calculate long-range electrostatic interactions in polar materials1 version - Latest release: 8 months ago - 8 stars on GitHub - 1 maintainer
openmmforcefields 0.15.1
CHARMM and AMBER forcefields for OpenMM (with small molecule support)1 version - Latest release: 8 months ago - 2.37 thousand downloads last month - 382 stars on GitHub - 1 maintainer
acellera-openmmforcefields 0.16.0
CHARMM and AMBER forcefields for OpenMM (with small molecule support)3 versions - Latest release: 6 months ago - 200 downloads last month - 382 stars on GitHub - 1 maintainer
Top 3.7% on pypi.org
14 versions - Latest release: over 2 years ago - 6 dependent packages - 28 dependent repositories - 45.4 thousand downloads last month - 318 stars on GitHub - 3 maintainers
pymbar 4.0.3
Python implementation of the multistate Bennett acceptance ratio (MBAR) method14 versions - Latest release: over 2 years ago - 6 dependent packages - 28 dependent repositories - 45.4 thousand downloads last month - 318 stars on GitHub - 3 maintainers
cgen2gmx 1.1.0
A small commandline tool for managing forcefield parameters used in molecular dynamics simulations4 versions - Latest release: about 2 years ago - 10 downloads last month - 3 stars on GitHub - 1 maintainer
hrcl-jobs 1.8.2
Runs python functions on worker threads with main thread communicating with sql/postgresql db14 versions - Latest release: 10 months ago - 83 downloads last month - 1 stars on GitHub - 1 maintainer
ezff 1.0.11
Multiobjective forcefield optimization for Molecular Dynamics17 versions - Latest release: about 2 years ago - 1 dependent repositories - 104 downloads last month - 5 stars on GitHub - 1 maintainer
Related Keywords
molecular mechanics
8
forcefield-parameterization
7
openmm
5
python
5
molecular-mechanics
4
amber
4
molecular dynamics
4
molecular-dynamics
4
SEAMM
3
plug-in
3
flowchart
3
smirnoff-force-field
3
open-force-field-consortium
3
nsf-grant-che-1738979
3
lammps
3
gromacs
3
force-fields
3
chemical-environment-perception
3
parameterization
3
force field
3
potential energy
2
openforcefield
2
opls
2
pele
2
simulation
2
protein
2
langchain
2
OpenMM
2
AMBER
2
content-moderation
2
pii
2
guardrails
2
prompt-injection
2
llm-security
2
CHARMM
2
ai-security
2
GAFF
2
OpenKIM
2
EAM
2
python-3
1
MD
1
computational-chemistry
1
bennett-acceptance-ratio
1
Bayesian parameterization
1
dimer
1
computational-materials-science
1
molssi
1
molssi-seamm
1
md
1
qm
1
labeling
1
fret
1
fluorophore
1
dynamics
1
dye
1
AMBERDYES
1
fluorescence labeling
1
PDB
1
single-molecule
1
FRET
1
condensed-matter
1
polar-materials
1
electrostatics
1
physics
1
computational chemistry
1
charmm
1
thermodynamic-states
1
single-molecule-pulling
1
research
1
pymbar
1
multistate-bennett-acceptance-ratio
1
molecular-dynamics-simulations
1
mbar
1
free-energies
1
extended-bridge-sampling
1
equilibrium
1
chemistry
1
science
1
quantum-mechanics
1
tool-governance
1
security-testing
1
red-teaming
1
pre-commit
1
pii-detection
1
llm-eval
1
github-actions
1
fastapi
1
data-loss-prevention
1
ai-safety
1
llama-index
1
llamaindex
1
molecular-simulation
1
interoperability
1
dna
1
atomistic
1
genetic-algorithm
1
orbitals
1
semiempirical
1
MOPAC
1
quantum-chemistry
1