MD trajectories of ALA2 (fileset)
收藏Figshare2014-05-14 更新2026-04-29 收录
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https://figshare.com/articles/dataset/new_fileset/1026131
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资源简介：
Ten 10ns trajectories of of alanine dipeptide, simulated using OpenMM 6.0.1 (CUDA platform, NVNDIA GTX660) with the AMBER99SB-ILDN force field at 300K (langevin dynamics, friction coefficient of 91/ps, timestep of 2fs) with GBSA implicit solvent. The coodrinates are saved every 1ps. Each trajectory file contains 9,999 snapshots. The dataset was generated by running the simulate-ala2.py script (included). The total size of this dataset is 30MB.
创建时间：
2014-05-14
