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Input files for the simulation of KcsA-K+-LAB-TEA, when LAB-TEA is placed in the cytoplasmic region with K+-ion in the channel cavity

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Zenodo2023-08-07 更新2026-05-26 收录
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Input files for the simulation of KcsA-K<sup>+</sup>-LAB-TEA, when LAB-TEA is placed in the cytoplasmic region with K<sup>+</sup>-ion in the channel cavity. The inputs include,<br> 1. Input files for minimization (*min.in)<br> 2. Input files for heating (*h1.in, *h2.in, and *h3.in)<br> 3. Input files for equilibration (*eq*.in) and production runs (*prd*.in)<br> 4. Input files for the first trajectories start with file name, 1-lab-tea-k-entra*<br> 5. Input files for the remaining different trajectories start with file name, lab-tea-k-entra*<br> 6. Input files for the trajectories with restraint weight on K<sup>+</sup>-ion starting with file name, lab-tea-entra-k-restraint*

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创建时间:
2023-08-07
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