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Pull requests: openforcefield/openff-interchange

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Pull requests list

Implement SLTCAP in solvate_topology
#1273 opened Jul 23, 2025 by chapincavender Loading…
3 tasks
1
Skip molecules with zero count in Packmol wrapper
#1272 opened Jul 23, 2025 by mattwthompson • Draft
3 tasks done
1
1
Error when solvate_topology result is not charge neutral
#1271 opened Jul 22, 2025 by mattwthompson Loading…
3 tasks
1
Always round up number of ions to add when neutralizing topology
#1270 opened Jul 22, 2025 by mattwthompson Loading…
3 tasks
3
Ensure result of solvate_topology is neutral (brute-force)
#1269 opened Jul 22, 2025 by mattwthompson Loading…
1 of 5 tasks
2
Add fix for charge assignment fallback and test
#1262 opened Jul 16, 2025 by j-wags • Draft
3 tasks
1
Make PACKMOL wrappers public
#1252 opened Jul 8, 2025 by mattwthompson Loading…
3 tasks
0.5.0
1
@mattwthompson
7
Look in $GMXDATA for missing force fields
#1226 opened May 20, 2025 by mattwthompson • Draft
3 tasks
1
Handle NAGLCharges
#1206 opened Apr 23, 2025 by j-wags • Draft 0.5.0
@j-wags
26
Added simple rounding error solution
#1167 opened Feb 12, 2025 by pbuslaev Loading…
3 tasks
1
14
[DNM] Try processing more constraints to LAMMPS input files
#1160 opened Feb 5, 2025 by mattwthompson • Draft
3 tasks
Added triclinic boxes for lammps
#1095 opened Nov 6, 2024 by wutobias Loading…
1 of 3 tasks
0.4.2
9
Migrate project to pixi
#1093 opened Nov 4, 2024 by mattwthompson • Draft
3 tasks
1
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