Search results

Parameter equivalences and linked parameters (Q2MM v4 → v5 gap)

enhancement

Status: Open.

#262 In ericchansen/q2mm;

· ericchansen opened on Apr 18, 2026

MM3 stretch-bend: OpenMM/Tinker implementation + wildcard atom type matching

enhancement

Status: Open.

#261 In ericchansen/q2mm;

· ericchansen opened on Apr 18, 2026

validation: published FF should beat Seminario baseline (Check 1 gate)

blockedBlocked on external dependency or prerequisiteBlocked on external dependency or prerequisite

validationParity checks and published FF comparisonsParity checks and published FF comparisons

Status: Open.

#255 In ericchansen/q2mm;

· ericchansen opened on Apr 17, 2026

research: Evaluate JAX-ReaxFF integration as a q2mm backend

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

researchInvestigation and feasibility studiesInvestigation and feasibility studies

Status: Open.

#179 In ericchansen/q2mm;

· ericchansen opened on Mar 26, 2026

perf: Restructure JAX objective as end-to-end differentiable loss (JAX-ReaxFF pattern)

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

performancePerformance and optimization improvementsPerformance and optimization improvements

Status: Open.

#176 In ericchansen/q2mm;

· ericchansen opened on Mar 26, 2026

feat(openmm): Add electrostatic/charge support

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

enhancement

Status: Open.

#114 In ericchansen/q2mm;

· ericchansen opened on Mar 23, 2026

feat(backends): AMOEBA polarizable force field support

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

enhancement

Status: Open.

#98 In ericchansen/q2mm;

· ericchansen opened on Mar 20, 2026

research: Investigate Tinker analytical parameter gradients (VALENCE deprecation)

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

researchInvestigation and feasibility studiesInvestigation and feasibility studies

Status: Open.

#97 In ericchansen/q2mm;

· ericchansen opened on Mar 20, 2026

chore(upstream): Propose modular dependencies PR to jax-md

upstreamUpstream dependency workUpstream dependency work

Status: Open.

#95 In ericchansen/q2mm;

· ericchansen opened on Mar 20, 2026

feat(backends): Native Windows jax-md support via Winloop

backendBackend-specific (OpenMM, Tinker, JAX, etc.)Backend-specific (OpenMM, Tinker, JAX, etc.)

enhancement

Status: Open.

#94 In ericchansen/q2mm;

· ericchansen opened on Mar 20, 2026

feat: Open-source virtual screening module (replaces legacy CatVS/screen)

enhancement

Status: Open.

#69 In ericchansen/q2mm;

· ericchansen opened on Mar 19, 2026