mmml md-embedding¶
Solvated peptide partial MLpot (train/build/run).
Usage¶
mmml md-embedding --help
Options¶
usage: mmml md-embedding [-h] {train,build,run} ...
Solvated-peptide MD embedding: train PhysNet on peptide NPZ, build CHARMM
PEPT+TIP3 box, register partial MLpot (n_monomers=1). See docs/examples/md-
embedding-design.md.
positional arguments:
{train,build,run}
train Download/split aaa.ama NPZ, run PhysNet smoke, export JSON
checkpoint.
build Build CGENFF TRIA + TIP3 box; MM SD minimize; write
model.psf/crd/box.json.
run Load built box, register partial MLpot on PEPT, optional
MLpot SD.
options:
-h, --help show this help message and exit