marcello-sega Goto Github PK

bachelorthesis

Bachelor thesis

bibbase.github.io

BibBase Example Page

bk3-water-model

cmake

Mirror of CMake upstream repository

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

espresso

The ESPResSo package

fftcw

A code to calculate auto- and cross-correlations using the fftw library

gitim

Generalized Identification of Truly Interfacial Molecules

gromacs

Public/backup repository of the gromacs molecular simulation toolkit

hoomd-blue

HOOMD-blue is a general-purpose particle simulation toolkit. It scales from a single CPU core to thousands of GPUs.

indpensim-notebook

libpme6

C++ implementation of the smooth Particle-Mesh Ewald algorithm for dispersive forces

marcello-sega.github.io

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

namd

neuredox

nglview

IPython widget to interactively view molecular structures and trajectories

nn-potential-water-vapor

pfft

Parallel fast Fourier transforms

poisfft

Free parallel fast Poisson solver. Requires FFTW3 and optionally PFFT.

pulmon

Reproducible data analysis for sensor array data set at UCI MLR

py-uwerr

Python implementation of Monte Carlo error analysis a la Wolff.

pytetgen

python interface to tetgen

pytim

a python package for the interfacial analysis of molecular simulations

pytim-ext-networkhf

Extension to the PYTIM package for network analysis of hydrogen Fluoride

pytim-feedstock

A conda-smithy repository for pytim.

pytim-notebooks

notebooks with examples on the pytim package

reveal.js

The HTML Presentation Framework

scipy-cookbook

Scipy Cookbook

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks