| schema_version = "1.1" | |
| [task] | |
| name = "apodex-ai/task-064-protein-tremd-sampling" | |
| description = "小蛋白的温度副本交换分子动力学（T-REMD）增强采样（多副本 + 温度阶梯 + 交换接受率 + 各温度势能分布）" | |
| authors = [{ name = "Apodex AI & GADE Union" }] | |
| keywords = [] | |
| [metadata] | |
| frontierchallenge_task_id = "task_064_protein_tremd_sampling" | |
| difficulty = "hard" | |
| category = "仿真建模 / 增强采样分子动力学（温度副本交换）。\n工作类别：建立多副本温度阶梯 → 并行 REMD 模拟并让副本按 Metropolis 准则交换 → 产出多副本数据并分析交换统计（接受率）与各温度势能分布。" | |
| [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. | |