-
Notifications
You must be signed in to change notification settings - Fork 22
Issues: openforcefield/openff-interchange
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Author
Label
Projects
Milestones
Assignee
Sort
Issues list
Document how users can modify charges after creation
documentation
Improvements or additions to documentation
#1071
opened Oct 3, 2024 by
mattwthompson
Support of virtual sites for creating an Interchange New feature or request
openmm
virtual sites
from_openmm
enhancement
#1063
opened Sep 26, 2024 by
hannahbaumann
Packmol interface: can't pack mnsol benchmark inputs with assumed evaluator defaults
#1062
opened Sep 25, 2024 by
IAlibay
[ENH] add hydrogen_mass and ewald_tolerance to
to_openmm_simulation
ergonomics
openmm
#1060
opened Sep 23, 2024 by
IAlibay
from_smirnoff
_without_ charge_from_molecules
silently assigns all isormophic molecules the same partial charges
#1059
opened Sep 20, 2024 by
IAlibay
charge_from_molecules
silently ignores isomorphic molecules in list, only using the first entry
#1058
opened Sep 20, 2024 by
IAlibay
Passing a Molecule without charges to Good for newcomers
from_smirnoff
's charge_from_molecules
fails ungracefully
ergonomics
good first issue
#1057
opened Sep 20, 2024 by
IAlibay
[ENH] Add support for HMR with virtual sites
enhancement
New feature or request
openmm
#1056
opened Sep 19, 2024 by
IAlibay
[DOCS] Document HMR virtual site limitation
documentation
Improvements or additions to documentation
openmm
#1055
opened Sep 19, 2024 by
IAlibay
Partial charge assignment using
charge_from_molecules
on virtual sites / charge increments can be unexpected.
#1050
opened Sep 16, 2024 by
IAlibay
Created OpenMM Topology and System virtual site atom indices don't match
openmm
#1049
opened Sep 16, 2024 by
IAlibay
Support writing to file-like objects
good first issue
Good for newcomers
#1001
opened Jul 9, 2024 by
mattwthompson
Interchange.to_gromacs() creates a topology with far too many atomtypes, which influences GROMACS performance
gromacs
relating to GROMACS
#961
opened Apr 9, 2024 by
pbuslaev
Improved LAMMPS support.
good first issue
Good for newcomers
lammps
Relating to LAMMPS
#955
opened Apr 3, 2024 by
mrshirts
Positions of
MonovalentLonePair
virtual sites is incorrect (does not affect simulations)
#939
opened Mar 20, 2024 by
Yoshanuikabundi
[LAMMPS] Full unit-awareness when parsing LAMMPS outputs with drivers
lammps
Relating to LAMMPS
#902
opened Feb 14, 2024 by
timbernat
Better support bond constraints in LAMMPS export
feedback needed
Could use feedback from users
lammps
Relating to LAMMPS
#892
opened Feb 7, 2024 by
mattwthompson
Previous Next
ProTip!
Updated in the last three days: updated:>2024-10-06.