Pinned Repositories
clustering-for-msms
Some basic scripts for clustering msms; kind of generic, but with some slurm scripts.
derivative-stats
enspara
Modeling molecular ensembles with scalable data structures and parallel computing
fast
hello-world
The first repo.
loos
LOOS: a lightweight object-oriented structure analysis library
msmbuilder2022
Statistical models for biomolecular dynamics
openmm-docker
for tracking efforts to install openmm in a docker container.
openmm-kruft
PAP-review-inputs
How one can use binary classifiers, variational auto-encoder, TICA, PCA, distance and dihedral order parameters as CVs in context of pepsin-like aspartic proteases e.g. BACE1 and plasmepsin-II.
lgsmith's Repositories
lgsmith/derivative-stats
lgsmith/clustering-for-msms
Some basic scripts for clustering msms; kind of generic, but with some slurm scripts.
lgsmith/enspara
Modeling molecular ensembles with scalable data structures and parallel computing
lgsmith/fast
lgsmith/hello-world
The first repo.
lgsmith/loos
LOOS: a lightweight object-oriented structure analysis library
lgsmith/msmbuilder2022
Statistical models for biomolecular dynamics
lgsmith/openmm-docker
for tracking efforts to install openmm in a docker container.
lgsmith/openmm-kruft
lgsmith/PAP-review-inputs
How one can use binary classifiers, variational auto-encoder, TICA, PCA, distance and dihedral order parameters as CVs in context of pepsin-like aspartic proteases e.g. BACE1 and plasmepsin-II.
lgsmith/slandscapes
lgsmith/timemachine
Differentiate all the things!
lgsmith/tinker9-dockerfile