mosdef-hub/mbuild-examples mosdef-hub/mbuild-examples

  • Stars
    star
    3
  • Rank 3,963,521 (Top 79 %)
  • Language
    Jupyter Notebook
  • License
    MIT License
  • Created about 5 years ago
  • Updated almost 3 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
mosdef-hub/mbuild-examples
github

mosdef-hub

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

mBuild examples

More 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

foyer_tutorials

A set of tutorials to introduce new users to Foyer
Jupyter Notebook
3
star
14

mosdef-hub.github.io

Umbrella Website for MoSDeF
HTML
2
star
15

molbox

Python
2
star
16

forcefield-utilities

MISC Utilities for MoSDeF Forcefields conversion
Python
2
star
17

MoSDeF-workshop

Collection of tutorials and example workflows for MoSDeF workshop at FOMMS 2022
Jupyter Notebook
2
star
18

metamds

metamds is currently read-only; see signac.io for a recommended data and workflow manager
Python
2
star
19

FOMMS-MoSDeF-Workshop

Jupyter Notebook
2
star
20

gmso-examples

Demonstrating GMSO as a backend for preparing molecular simulation
1
star
21

mbuild_binder

Jupyter Notebook
1
star