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@GMPavanLab

GMPavanLab

Pinned

  1. SwarmCGM SwarmCGM Public

    Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (bottom-up) and experimental data (top-down)

    Python 8

  2. Swarm-CG Swarm-CG Public

    Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

    Python 39 9

  3. gmplabtools gmplabtools Public

    Fortran 1 1

  4. cpctools cpctools Public

    System analysis with soap fingerprints

    Python 4 6

Repositories

Showing 10 of 34 repositories
  • dynsight Public
    Python 1 MIT 3 13 0 Updated Mar 19, 2024
  • timeseries_analysis Public Forked from matteobecchi/timeseries_analysis

    Code for unsupervised clustering of time-correlated data.

    Python 0 MIT 1 0 0 Updated Feb 7, 2024
  • Wateropti Public

    Supporting data for wateropti paper

    Python 0 0 0 0 Updated Dec 6, 2023
  • cpctools Public

    System analysis with soap fingerprints

    Python 4 MIT 6 3 0 Updated Nov 16, 2023
  • LENS Public

    Supporting data of submitted paper "Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling".

    Jupyter Notebook 2 2 0 0 Updated Nov 16, 2023
  • StrDynRel Public

    Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".

    Jupyter Notebook 0 1 0 0 Updated Nov 8, 2023
  • Macrocycles3 Public
    0 GPL-3.0 0 0 0 Updated Oct 26, 2023
  • C14-Catenane Public

    Input files for the paper "Synthesis of C60/[10]CPP-Catenanes by Regioselective, Nanocapsule-Templated Bingel Bis-Addition". The folder contains the input files for reproducing the figure 4 of the main paper and supplementary information (mdp, topologies, plumed files, residence times, ...)

    0 0 0 0 Updated Oct 24, 2023
  • CGExplore Public Forked from andrewtarzia/CGExplore

    A general tool set for working with coarse-grained stk models

    Python 0 MIT 1 0 0 Updated Oct 13, 2023
  • AuNP Public
    Python 0 0 0 0 Updated Oct 7, 2023
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