plumed2

There are 10 repositories under plumed2 topic.

plumed/plumed2
Development version of plumed 2
Language:C++363 33 607289
molmod/psiflow
scalable molecular simulation
Language:Python121 6 317
tonigi/plumed2-automatic-gradients
How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation
Language:C++5 2 01
sbhakat/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.
Language:Jupyter Notebook4 1 03
ravenswing/mdsaps
Molecular Dynamics - Simulation Analysis and Preparation Suite
Language:Python2 2 130
ravenswing/phd_tools
Auxiliary tools and scripts initially made for my PhD projects.
Language:Jupyter Notebook1 2 00
zwpku/torchann-plumed
Torch artificial neural network function for plumed2
Language:C++1 1 10
Iximiel/plumed-bench-pp
A small collection of function to postprocess plumed benchmark output
Language:Python1 0
Iximiel/plumed-school-benchmark
A small tutorial for using plumed benchmark
Language:Jupyter Notebook1 01
Iximiel/PlumedFlagship_parallelism
Short and simple introduction to developing parallel CVs in plumed2
Language:C++2 0