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Blog Related Code Submissions

compiled_python

This is a repository for examples in how to use Cython for different applications.

cp2k_qds

Introduction to CP2k using InP Quantum Dots

fitting_torsional

program fitting potential

format_transform

Python package to transform different formats.

full_pysoftk

full pysoftk

glekcl

source codes & tutorials for our research project on Generalised Langevin Equation for open classical systems coupled to one or two realistic thermal bath(s)

kurf_2023

KURF project creating a Deep Graph Attention Network and Encoder Decoder to calculate HOMO & LUMO values by Kourosh Zarei.

lipyphilic

A Python toolkit for the analyis of lipid membrane simulations

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

molecular-dynamics

This repository is for storing scripts for carrying out general MD analysis that you have used and might be useful for other members of the group.

nanocisc

Python analysis code to calculate the intrinsic density profiles of quasi-spherical nanoparticles

new_polymers_vienna

Repository storing the relaxed positions of the new polymers for the collaboration.

pol_new_anton

Polymer investigation

polymer_db

This repository stores the results and the analysis of a polymer_db

publications

Repository for files for building systems (forcefield files that are not generally available, packmol, ..), running simulations (e.g. mdp, top, gro), and specific analysis scripts.

publications-mat

Scripts and files related to the publications

publications-old

Released scripts and code for the publications

pysoftk_inputs_tests

Provided scripts to support our rebuttal letter

pysoftk_summer_project

rna_to_dna

Code to convert an rna sequence to a dna sequence

submission_scripts

test_gromacs

Test gromacs in Young