Met-enkephalin MD Trajectories
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https://figshare.com/articles/dataset/Met_enkephalin_MD_Trajectories/1026324
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资源简介：
Ten ~50 ns molecular dynamics (MD) simulation trajectories of the 5 residue Met-enkaphalin peptide. The aggregate sampling is 499.58 ns. Simulations were performed starting from the 1st model in the 1PLX PDB file, solvated with 832 TIP3P water molecules using OpenMM 6.0.
The coordinates (protein only -- the water was stripped) are saved every 5 picoseconds. Each of the ten trajectories is roughly 50 ns long and contains about 10,000 snapshots.
Forcefield: amber99sb-ildn; water: tip3p; nonbonded method: PME; cutoffs: 1nm; bonds to hydrogen were constrained; integrator: langevin dynamics; temperature: 300K; friction coefficient: 1.0/ps; pressure control: Monte Carlo barostat (interval of 25 steps); timestep 2 fs.
创建时间：
2014-05-15
