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Marcello Sega (Marcello-Sega)

Marcello-Sega

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Company:University College London

Location:London, United Kingdom

Home Page:http://marcello-sega.github.io/

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Marcello Sega's repositories

pytim

a python package for the interfacial analysis of molecular simulations

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pytetgen

python interface to tetgen

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gitim

Generalized Identification of Truly Interfacial Molecules

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espresso

The ESPResSo package

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gromacs

Public/backup repository of the gromacs molecular simulation toolkit

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namd

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pytim-notebooks

notebooks with examples on the pytim package

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bachelorthesis

Bachelor thesis

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bibbase.github.io

BibBase Example Page

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CMake

Mirror of CMake upstream repository

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deepmd-kit

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

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hoomd-blue

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

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indpensim-notebook

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libpme6

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

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Marcello-Sega.github.io

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mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

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neuredox

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nglview

IPython widget to interactively view molecular structures and trajectories

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NN-potential-water-vapor

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pfft

Parallel fast Fourier transforms

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PoisFFT

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

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pulmon

Reproducible data analysis for sensor array data set at UCI MLR

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pytim-ext-networkHF

Extension to the PYTIM package for network analysis of hydrogen Fluoride

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pytim-feedstock

A conda-smithy repository for pytim.

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reveal.js

The HTML Presentation Framework

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scipy-cookbook

Scipy Cookbook

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staged-recipes

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

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TEP-meets-LSTM

Chemical Process Fault Detection Using Long Short-Term Memory Recurrent Neural Network.

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tep2py

A Python interface to the original Fortran program of the Tennessee Eastman Process (TEP) Control Test Problem

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tessellate

Tessellate - Quantifying ring conformation

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