These are a set of multiplicative factors for use in converting among the various commonly used molecular mechanics units. More...
These are a set of multiplicative factors for use in converting among the various commonly used molecular mechanics units.
Note that these are compilation-unit statics, not members. That way we can be sure they are initialized before being used. To use these, multiply something in units on left of the "2" to get equivalent in units on right. E.g., 180*Deg2Rad gives Pi radians.
There are several conventions for giving van der Waals parameters. Rmin is the radius at which the energy well minimum is seen (actually it is 1/2 the distance between atom centers for a pair of atoms of this class interacting with that minimum energy). This is *not* the Lennard-Jones term (half-) Sigma, which is the radius (half distance between atom centers) at which the energy crosses zero, that is, a little closer together than when the energy well is at maximum depth. To convert for Lennard-Jones: Rmin = 2^(1/6) * Sigma. NOTE: in many cases the Lennard-Jones data will be "diameter" Sigma, that is, twice the value our conversion constant is expecting -- be careful!
1.6.1