• Files used to put BioSimSpace onto the cloud (via Fn functions)

    Python Apache-2.0 Updated Jul 20, 2018
  • Development version of plumed 2

    C++ 1 98 LGPL-3.0 Updated Jul 20, 2018
  • Best practice document for alchemical free energy calculations going to livecoms journal

    TeX 1 3 CC-BY-4.0 3 issues need help Updated Jul 18, 2018
  • MIT Updated Jul 17, 2018
  • Code and resources for the EPSRC BioSimSpace project.

    Python 6 1 GPL-2.0 Updated Jul 15, 2018
  • Files needed to configure the BioSimSpace website and associated Jupyter notebooks on Kubernetes

    Shell 1 MIT Updated Jul 14, 2018
  • Python GPL-3.0 Updated Jul 13, 2018
  • Sire Molecular Simulations Framework

    C++ 32 7 GPL-2.0 2 issues need help Updated Jul 13, 2018
  • Python GPL-2.0 Updated Jul 12, 2018
  • Unit tests for the BioSimSpace repository.

    Python GPL-2.0 Updated Jul 10, 2018
  • Script to compute orientational spectral density functions from MD derived autocorrelation functions

    Jupyter Notebook Updated Jul 6, 2018
  • Collection of script to facilitate the setup and analysis of simulations performed with the JEDI collective variable

    Python 2 Updated Jun 19, 2018
  • This repository contains scripts and relevant data used for the analysis of the ACK_1 dataset using alchemical free energy methods.

    Jupyter Notebook GPL-3.0 Updated May 30, 2018
  • This repository contains input files necessary to reproduce the results from the group submitted to the SAMPL6 competition

    1 Updated May 29, 2018
  • A pipeline project for understanding and predict secondary structure of stapled peptides using REMD

    Python Updated Apr 18, 2018
  • Software for automated processing of alchemical free energy calculations

    Python 1 1 Updated Apr 11, 2018
  • Jupyter Notebook MIT Updated Apr 9, 2018
  • TeX 1 CC-BY-4.0 Updated Dec 15, 2017
  • TeX 1 2 issues need help Updated Dec 2, 2017
  • Jupyter Notebook 1 Updated Nov 6, 2017
  • Jupyter Notebook Updated Nov 3, 2017
  • Collection of scripts and protocols to setup, execute and analyse a batch of free energy calculations with somd-freenrg

    Shell Updated Oct 21, 2017
  • Contains all input files associated with the lab publication on binding free energies of fragments for Cyclophilin A

    Updated Jun 15, 2017
  • Custom scripts to test use of paramfit

    Roff Updated Apr 24, 2017
  • Python Updated Apr 21, 2017
  • Repository containing all of the Sire test data

    Python 1 GPL-2.0 Updated Dec 19, 2016
  • Python Updated Dec 6, 2016
  • Sire scripts to post-process a trajectory and perform per-residue interaction energy decomposition analysis

    Python Updated Nov 28, 2016
  • Python Updated Sep 29, 2016
  • D3R grand challenge input data for alchemical free energy simulations

    Updated Jul 15, 2016