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Unknown - 506 B - MD5: 5db64381ee40b8eb6695ad29407af96b
Simulation parameter file of the energy-minimization step of the pure simulation in .mdp format.
Unknown - 1.5 KB - MD5: bfe4bca5042d41d5b88ee86a78d05fb3
Simulation parameter file of the NpT equilibration step of the pure simulation in .mdp format.
Unknown - 1.4 KB - MD5: 98922c5a96c20fb43847b6c298cf2337
Simulation parameter file of the NpT production step of the pure simulation in .mdp format.
Unknown - 1.3 KB - MD5: fdb9808f5d0700a49dc439caa883450a
Simulation parameter file of the NVT equilibration step of the pure simulation in .mdp format.
Unknown - 2.6 KB - MD5: f7dc0329970b2be12a9b966f3986789d
Cartesian coordinates of a single reactant molecule in .gro format.
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