Roshan Shrestha's repositories
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
bash_in_easy_steps
Bash in Easy Steps by Mike McGrath
chatgpt-prompts-for-academic-writing
This list of writing prompts covers a range of topics and tasks, including brainstorming research ideas, improving language and style, conducting literature reviews, and developing research plans.
making-it-rain
Cloud-based molecular simulations for everyone
ML-For-Beginners
12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all
SciencePlots
Matplotlib styles for scientific plotting
the-art-of-command-line
Master the command line, in one page
3rd_workshop_advanced_sampling
Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
advanced_sampling_tutorials
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
docs
Codecademy Docs is a collection of information for all things code. 📕
DoE_Course_Material
Notebooks for workshops of DoE course, hosted by the Computational Materials Chemistry group at Uppsala University
escip.github.io
ESCIP website
HierGO
A hierarchical approach of generating MD simulation-ready tiled graphene oxide stacks
jobengine
Manage MD simulations across multiple computing clusters
learn-julia-the-hard-way
Learn Julia the hard way!
MDAPackmol
MDAnalysis wrapper around Packmol
MemCurv
This Python code calculates the mean curvature of a flat bilayer membrane. To learn how to use it, refer to the comments in the file.
MTG-Math
A collection of calculations for the game Magic: the Gathering
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
OPLS_AA_solvents
OPLSS/AA parameters for solvents
Python
All Algorithms implemented in Python
python-mastery
Advanced Python Mastery (course by @dabeaz)
sciris
Fast, flexible tools to simplify scientific Python