Published August 7, 2023
| Version v1
Dataset
Open
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
Authors/Creators
- 1. National Institute of Technology Calicut
- 2. University of Calicut
Description
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. The inputs include,
1. Input files for minimization (*min.in)
2. Input files for heating (*h1.in, *h2.in, and *h3.in)
3. Input files for equilibration (*eq*.in) and production runs (*prd*.in)
4. Input files for the first trajectories start with file name, 1-lab-tea-k-entra*
5. Input files for the remaining different trajectories start with file name, lab-tea-k-entra*
6. Input files for the trajectories with restraint weight on K+-ion starting with file name, lab-tea-entra-k-restraint*
Files
Files
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