| schema_version = "1.1" | |
| [task] | |
| name = "apodex-ai/task-059-alanine-dipeptide-md" | |
| description = "丙氨酸二肽在水溶液中的分子动力学模拟（能量最小化 → 300 K 恒温动力学 → RMSD 与能量/压力曲线分析）" | |
| authors = [{ name = "Apodex AI & GADE Union" }] | |
| keywords = [] | |
| [metadata] | |
| frontierchallenge_task_id = "task_059_alanine_dipeptide_md" | |
| difficulty = "medium" | |
| category = "仿真建模 / 计算流程执行（分子动力学模拟）+ 结果后处理与作图。\n工作类别：搭建溶剂化体系 → 能量最小化 → 恒温 MD → 用轨迹计算结构指标（RMSD）并绘制能量/压力随时间变化曲线 → 汇报。" | |
| [agent] | |
| user = "mambauser" | |
| timeout_sec = 3600.0 | |
| network_mode = "public" | |
| [verifier] | |
| timeout_sec = 300.0 | |
| [verifier.env] | |
| JUDGE_API_KEY = "${JUDGE_API_KEY}" | |
| JUDGE_API_ENDPOINT = "${JUDGE_API_ENDPOINT}" | |
| JUDGE_MODEL = "gpt-5.6-sol" | |
| JUDGE_REASONING_EFFORT = "high" | |
| JUDGE_REPEATS = "3" | |
| [environment] | |
| network_mode = "public" | |
| build_timeout_sec = 3600.0 | |
| cpus = 2 | |
| memory_mb = 4096 | |
| storage_mb = 2048 | |
| gpus = 0 | |
| # LOCAL_SMOKE_ONLY: agent network changed to public because macOS Docker cannot enforce Harbor allowlists. | |