The Bresme Group
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- United Kingdom
- https://www.imperial.ac.uk/fbresme
- @FBresmegroup
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Atomistic_Nodal_Approach_Nanoparticles
Atomistic_Nodal_Approach_Nanoparticles PublicPython 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…
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SAP_bare-protein
SAP_bare-protein PublicSet 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 5
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Buffer-SAP_BSAP
Buffer-SAP_BSAP PublicSet 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 4
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IntegrateProfile
IntegrateProfile PublicCumulative integration over multiple LAMMPS ave/chunk .profile files
Python 2
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SAP-Protein-in-Histidine-Buffer
SAP-Protein-in-Histidine-Buffer PublicSet 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
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MARTINI3_Free_Histidine
MARTINI3_Free_Histidine PublicGROMACS format MARTINI3 parameter files for free histidine in solution (+1 and neutral charge states)
Repositories
- Python-Scripts Public
bresmegroup/Python-Scripts’s past year of commit activity - 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 - 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 - 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 - 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 - 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 - 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 - janus-spatial-control Public
bresmegroup/janus-spatial-control’s past year of commit activity
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