| schema_version = "1.1" | |
| [task] | |
| name = "apodex-ai/task-063-alanine-metadynamics-fes" | |
| description = "多肽两个主链二面角的增强采样与二维自由能面（真空丙氨酸二肽，φ/ψ 的 metadynamics，1 ns → 2D FES）" | |
| authors = [{ name = "Apodex AI & GADE Union" }] | |
| keywords = [] | |
| [metadata] | |
| frontierchallenge_task_id = "task_063_alanine_metadynamics_fes" | |
| difficulty = "hard" | |
| category = "仿真建模 / 增强采样分子动力学模拟 + 自由能面重构与作图。\n工作类别：真空多肽建模 → 对两个二面角施加 metadynamics 偏置的 MD 模拟 → 由沉积的高斯（HILLS）重构 (φ, ψ) 二维自由能面并作图。" | |
| [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. | |