jag1g13

Head of Research Software Engineering at King's College London; former Trustee of the Society of Research Software Engineering

King's College LondonUK

Pinned Repositories

python-intermediate-development
"Intermediate Research Software Development Skills (Python)" Lesson Material
Language:Python51 12 21961
dipoleAnalysis
Analyse dipoles from MD simulation in LAMMPS format
Language:Python2 3 00
fuzzycoding
Code themes in qualitative data with fuzzy matching
Language:R0 2 00
pdb2lmp
Convert PDB files to LAMMPS data and force field files.
Language:Python18 3 43
pycgtool
Generate coarse-grained molecular dynamics models from atomistic trajectories.
Language:Python59 10 2211
xtc-length
Shows the length of GROMACS XTC files.
Language:C1 2 01
PEDASI
A platform for research in data sharing
Language:Python0 6 740
lowfat
The Software Sustainability Institute's low effort Fellowship Administration Tool (lowFAT). Contact: @gperu
Language:Python13 6 4763
github-analysis
Language:Python3 5 00

jag1g13's Repositories

jag1g13/dipoleAnalysis
Analyse dipoles from MD simulation in LAMMPS format
Language:Python2 3 00
jag1g13/xtc-length
Shows the length of GROMACS XTC files.
Language:C1 2 01
jag1g13/forcebalance
Systematic force field optimization.
Language:Python2 0
jag1g13/pandas
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
Language:Python2 0
jag1g13/sugar-conformer
Calculate sugar conformation from MD as linear combination of ideal conformations (Bérces 2001)
Language:Python2 0
jag1g13/tinker
TINKER Software Tools for Molecular Design
Language:C2 0