BEST Hydrodynamics Package
نویسنده
چکیده
1) The coordinates of the Centroid of the Molecule 2) The translational friction tensor 3) The translational/rotational coupling friction tensor in the Center of Resistance 4) The coordinates of the Center of Resistance 5) The rotational friction tensor in the Center of Resistance 6) The Translational diffusion tensor in the Center of Mobility 7) The translational/rotational coupling diffusion tensor in the Center of Mobilty 8) The coordinates of the Center of Mobility 9) The Rotational diffusion tensor 10) A summary of the traces and eigenvalues of the tensors in both internal units (Angstrom, seconds) and cgs units (for water solvent at 20 C). Please see the “Units” section below for an explanation of the units used in Best and how to convert for other units of length, temperatures, or solvents. 11) The Viscosity Factor of the molecule in the centroid or center of viscosity, and if requested, the Instrinsic Viscosity.
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