MoSDeF - the Molecular Simulation Design Framework (@mosdef-hub)
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mosdef-hub

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  • Stars
    star
    447
  • Global Org. Rank 25,550 (Top 9 %)
  • Registered almost 8 years ago
  • Most used languages
    Jupyter Notebook
         52.4 %
    Python
         42.9 %
    HTML
         4.8 %

Top repositories

1

mbuild

A hierarchical, component based molecule builder
Python
171
star
2

foyer

A package for atom-typing as well as applying and disseminating forcefields
Python
117
star
3

gmso

Flexible storage of chemical topology for molecular simulation
Python
52
star
4

mosdef_tutorials

A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
Jupyter Notebook
25
star
5

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools
Jupyter Notebook
13
star
6

msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Python
10
star
7

mbuild_tutorials

A set of tutorials to introduce new users to mBuild
Jupyter Notebook
10
star
8

nanoparticle_optimization

NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
Jupyter Notebook
10
star
9

reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
Jupyter Notebook
6
star
10

forcefield_template

A template repo for disseminating force fields with foyer
Python
6
star
11

mosdef_slitpore

A variety of water and carbon slit-pore simulations
Python
4
star
12

forcefield_perfluoroethers

foyer force field for perfluoroethers
Jupyter Notebook
3
star
13

mbuild-examples

mBuild examples
Jupyter Notebook
3
star
14

foyer_tutorials

A set of tutorials to introduce new users to Foyer
Jupyter Notebook
3
star
15

mosdef-hub.github.io

Umbrella Website for MoSDeF
HTML
2
star
16

molbox

Python
2
star
17

forcefield-utilities

MISC Utilities for MoSDeF Forcefields conversion
Python
2
star
18

MoSDeF-workshop

Collection of tutorials and example workflows for MoSDeF workshop at FOMMS 2022
Jupyter Notebook
2
star
19

metamds

metamds is currently read-only; see signac.io for a recommended data and workflow manager
Python
2
star
20

FOMMS-MoSDeF-Workshop

Jupyter Notebook
2
star
21

gmso-examples

Demonstrating GMSO as a backend for preparing molecular simulation
1
star
22

mbuild_binder

Jupyter Notebook
1
star