Comments (2)
Perhaps the user can specify a set of CustomIntegrator-syntax strings for the propagation bits
It would be hard to engineer something that allows the user to specify a CustomIntegrator
-like syntax that also automagically computes the NCMC logP
. Instead, it might be easier to have a base NCMCEngine
class and subclasses that fill in a switching
function that returns new positions and the logP
for the switching step.
Alternatively, since we might want to have NCMCEngine
variants that do dual-topology relative transformations instead of atom insert/delete
transformations, we might have an NCMCIntegrator
base class where subclasses do this, and call them VelocityVerletNCMCIntegrator
, GHMCNCMCIntegrator
, etc.
Or we could just maintain one NCMCEngine
class and have a string option 'integration
that can select a function implemented in the class, like velocity verlet
, GHMC
, etc.
from perses.
I strongly think we should stick to velocity Verlet for NCMC now. It is very likely the most efficient choice without going to extremely complex integrators that are designed to maximize acceptance rates, e.g. methods that Suri has developed.
The only situation I can think of where we need to get fancier is if we find we run into NaN
s very frequently and find GHMC would be a superior choice because its ability to reject NaN
s on a per-step basis rather than a per-trajectory basis.
We can still discuss what the API would look like in the meantime, but I think we have many other things to optimize that should take priority.
from perses.
Related Issues (20)
- Integrate new atom mappers HOT 7
- Write initial initial and final structures in subdir
- AtomMapper fails when scaffolds have radicals HOT 1
- Creating legacy 0.10.x branch for longer term support -- main branch will become `gufe` refactor HOT 1
- Make sure we merge latest 0.10 branch before working on 0.11 refactor
- perses with mpi HOT 1
- Duplicate instances of `self._setup_complex_phase()` in relative_setup.py HOT 2
- Make `offline-freq` be the same as `checkpoint_interval` by default HOT 1
- Migrate from PDB to PDBx/mmcif HOT 1
- Protein mutation protocol for alchemiscale HOT 1
- Adapt MPi example with perses at least for protein mutation HOT 1
- Fix potential bug in counterion implementation: get_water_indices()
- Allow user to specify list of atom indices to override default behavior for selecting the REST region
- Support for use of custom force fields (e.g., one generated from openff-bespokefit) HOT 5
- Error with spectator ligands HOT 8
- Allow specification of mapping dictionary in the pipeline
- Update README? HOT 1
- Retrieving exact topology used for an endpoint in a relative transformation HOT 11
- Improved reporting and state detection when passing tautomers as `old_residue`
- IndexError with `_vacdg_history` if there is no vacuum trajectory HOT 3
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from perses.