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Expose molecule-virtual site map
enhancement
New feature or request
#1076
opened Oct 9, 2024 by
mattwthompson
Combining SMIRNOFF interchanges with isomorphic molecules with different charges uses only the charges from the latter molecule
bug
Something isn't working
#1075
opened Oct 8, 2024 by
Yoshanuikabundi
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
[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
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
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