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@bresmegroup

The Bresme Group

Computational Chemical Physics at Imperial College London

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  1. Atomistic_Nodal_Approach_Nanoparticles Atomistic_Nodal_Approach_Nanoparticles Public

    Python Code for Processing LAMMPS Data generated for two data types: LAMMPS trajectory file and LAMMPS dump files. Subsequently, the code involves post-processing of the data to give interfacial he…

    Jupyter Notebook 6 2

  2. SAP_bare-protein SAP_bare-protein Public

    Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of of bare proteins from GROMACS MD trajectories. The scripts use GROMACS analysis code gmx to calc…

    Fortran 3

  3. Buffer-SAP_BSAP Buffer-SAP_BSAP Public

    Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of proteins (including the effect of buffer histidine on the solvent accessible area of the protein…

    Fortran 3

  4. IntegrateProfile IntegrateProfile Public

    Cumulative integration over multiple LAMMPS ave/chunk .profile files

    Python 2

  5. SAP-Protein-in-Histidine-Buffer SAP-Protein-in-Histidine-Buffer Public

    Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of proteins (including the effect of buffer histidine on protein structure) from GROMACS MD traject…

    Fortran 1

  6. MARTINI3_Free_Histidine MARTINI3_Free_Histidine Public

    GROMACS format MARTINI3 parameter files for free histidine in solution (+1 and neutral charge states)

    1 1

Repositories

Showing 10 of 11 repositories
  • Supplementary-information-files Public

    This repository contains supplementary information flles

    bresmegroup/Supplementary-information-files’s past year of commit activity
    0 0 0 0 Updated Sep 8, 2024
  • Bash-scripts Public

    Bash scripts for file processing

    bresmegroup/Bash-scripts’s past year of commit activity
    Shell 0 0 0 0 Updated May 10, 2024
  • Python-Scripts Public
    bresmegroup/Python-Scripts’s past year of commit activity
    Python 0 0 0 0 Updated Oct 30, 2023
  • Buffer-SAP_BSAP Public

    Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of proteins (including the effect of buffer histidine on the solvent accessible area of the protein) from GROMACS MD trajectories. The scripts use GROMACS analysis code gmx to calculate the solvent accessible surface area.

    bresmegroup/Buffer-SAP_BSAP’s past year of commit activity
    Fortran 3 GPL-3.0 0 1 0 Updated Apr 9, 2022
  • MARTINI3_Free_Histidine Public

    GROMACS format MARTINI3 parameter files for free histidine in solution (+1 and neutral charge states)

    bresmegroup/MARTINI3_Free_Histidine’s past year of commit activity
    1 GPL-3.0 1 0 0 Updated Apr 9, 2022
  • SAP-Protein-in-Histidine-Buffer Public

    Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of proteins (including the effect of buffer histidine on protein structure) from GROMACS MD trajectories. The scripts use GROMACS analysis code gmx to calculate the solvent accessible surface area.

    bresmegroup/SAP-Protein-in-Histidine-Buffer’s past year of commit activity
    Fortran 1 GPL-3.0 0 0 0 Updated Apr 9, 2022
  • SAP_bare-protein Public

    Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of of bare proteins from GROMACS MD trajectories. The scripts use GROMACS analysis code gmx to calculate the solvent accessible surface area.

    bresmegroup/SAP_bare-protein’s past year of commit activity
    Fortran 3 GPL-3.0 0 0 0 Updated Apr 9, 2022
  • multipole-parakeet Public Forked from chappertron/multipole-parakeet

    A MD Analysis Class for calculating the charge, dipole and quadrapole density distributions

    bresmegroup/multipole-parakeet’s past year of commit activity
    Python 0 1 0 0 Updated Feb 1, 2022
  • Atomistic_Nodal_Approach_Nanoparticles Public

    Python Code for Processing LAMMPS Data generated for two data types: LAMMPS trajectory file and LAMMPS dump files. Subsequently, the code involves post-processing of the data to give interfacial heat flux, temperature discontinuity and ultimately interfacial conductance using the atomistic nodal approach. Pythode code is also presented as a work…

    bresmegroup/Atomistic_Nodal_Approach_Nanoparticles’s past year of commit activity
    Jupyter Notebook 6 2 0 0 Updated Oct 1, 2021
  • janus-spatial-control Public
    bresmegroup/janus-spatial-control’s past year of commit activity
    MATLAB 0 GPL-3.0 0 0 0 Updated Sep 16, 2021
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