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experimental/openmmforcefields/gaff.ipynb
is failing on openff-docs
#977
opened Apr 26, 2024 by
Yoshanuikabundi
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
_simple_topology_from_openmm
fails with RecursionError
on large topologies
bug
#868
opened Jan 5, 2024 by
hjuinj
Support LJPME in GROMACS export
gromacs
relating to GROMACS
#850
opened Nov 21, 2023 by
mattwthompson
Let users specify LAMMPS data file path in Relating to LAMMPS
MDConfig.write_lammps_input
lammps
#806
opened Sep 8, 2023 by
mattwthompson
Allow user-defined New feature or request
lammps
Relating to LAMMPS
thermo_style
options
enhancement
#804
opened Sep 8, 2023 by
mattwthompson
Example of a use case that requires Improvements or additions to documentation
Interchange.from_openmm
documentation
#788
opened Aug 11, 2023 by
j-wags
Support 4-site water models in Amber export
amber
Relating to files or programs in the Amber suite
help wanted
Seeking input from the community
virtual sites
#783
opened Aug 3, 2023 by
mattwthompson
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