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 <p...@chem.psu.edu
<mailto:p...@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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