On 5/30/2013 9:22 AM, Robert Hanson wrote:
It's whatever units come from this calculation:


  public float valueFor(float x0, float d2, int distanceMode) {
    switch (distanceMode) {
    case ONE_OVER_D:
      return (d2 == 0 ? x0 * Float.POSITIVE_INFINITY : x0 / (float) Math.sqrt(d2));
    case ONE_OVER_ONE_PLUS_D:
      return  x0 / (1 + (float) Math.sqrt(d2));
    case E_MINUS_D_OVER_2:
      return x0 * (float) Math.exp(-Math.sqrt(d2) / 2);
    case E_MINUS_D:
      return x0 * (float) Math.exp(-Math.sqrt(d2));
    }
    return x0;
  }

  public MepCalculation() {
    rangeBohrOrAngstroms = 8; // Angstroms
    distanceMode = ONE_OVER_D;
    unitFactor = 1;
  }
 
d would be in angstroms, I think. Charge would be whatever you get that from; different programs will be different.

The only think I can read from that is that you do prefer positive infinity when you divide by zero.-:)

PM












On Wed, May 29, 2013 at 11:17 AM, Pshemak Maslak <pm@chem.psu.edu> wrote:
I know I have asked this before, but I still cannot figure it out:

What are  the MEP units when the "rainbow" range is set?

I have tried eV, hartrees, but these do not match pictures usually shown
with the range of -25/+25 kcal/mol or -50/+ 50 kcal/mol.

If they are not energy, what are they?

Thanks,

PM

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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900



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