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Add examples of loading GROMACS topologies mixed with data from $GMXDATA

Status: Open.

#1151 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 23, 2025

Release 0.4.2

Status: Open.

#1149 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 22, 2025

 ·  

0.4.2

Support vacuum simulations in LAMMPS export

lammpsRelating to LAMMPSRelating to LAMMPS

Status: Open.

#1145 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 16, 2025

Push parameter caching up to Collection?

Status: Open.

#1143 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 15, 2025

Consider making ElectrostaticsCollection.invalidate_cache

Status: Open.

#1142 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 15, 2025

LAMMPS writer can't export TIP3P water with constraints

bugSomething isn't workingSomething isn't working

lammpsRelating to LAMMPSRelating to LAMMPS

Status: Open.

#1141 In openforcefield/openff-interchange;

· timbernat opened on Jan 15, 2025

Protein-ligand example has non-zero charge

Status: Open.

#1136 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 10, 2025

Position restraints in GROMACS files

gromacsrelating to GROMACSrelating to GROMACS

Status: Open.

#1135 In openforcefield/openff-interchange;

· mattwthompson opened on Jan 10, 2025

Consider allowing importing OpenMM objects with different numbers of particles

openmm

Status: Open.

#1124 In openforcefield/openff-interchange;

· mattwthompson opened on Dec 11, 2024

Interchange export loses atom naming

needs-infoNeeds more information from user(s)Needs more information from user(s)

Status: Open.

#1114 In openforcefield/openff-interchange;

· chabi-fin opened on Nov 21, 2024

add from_mbuild function

needs-infoNeeds more information from user(s)Needs more information from user(s)

Status: Open.

#1109 In openforcefield/openff-interchange;

· mikemhenry opened on Nov 15, 2024

Interchange subtracts tolerance when packing boxes, whereas Evaluator didn't.

Status: Open.

#1106 In openforcefield/openff-interchange;

· lilyminium opened on Nov 14, 2024