search

BSDExabio / PSP

protein structure prediction
1 stars 0 forks source link

Add an AlphaFold-independent minimization protocol #12

Closed rbdavid closed 2 years ago

rbdavid commented 2 years ago

Should mirror the protocol used in AF. To be used for running further minimization of final AF models.

rbdavid commented 2 years ago

Independent steps of AF minimization/relaxation process: a) load structure into an OpenMM-understandable format b) prep the desired restraints c) setup the minimization protocol d) run minimization e) output minimized structures

rbdavid commented 2 years ago

Finished the initial code. Need to implement the dask pipeline to automate the running of the minimization code on a large number of structures over numerous nodes, each with 6 GPUs.