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.
On Wed, May 29, 2013 at 11:17 AM, Pshemak Maslak <[email protected]> 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
>
>
> ------------------------------------------------------------------------------
> Introducing AppDynamics Lite, a free troubleshooting tool for Java/.NET
> Get 100% visibility into your production application - at no cost.
> Code-level diagnostics for performance bottlenecks with <2% overhead
> Download for free and get started troubleshooting in minutes.
> http://p.sf.net/sfu/appdyn_d2d_ap1
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
--
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
------------------------------------------------------------------------------
Introducing AppDynamics Lite, a free troubleshooting tool for Java/.NET
Get 100% visibility into your production application - at no cost.
Code-level diagnostics for performance bottlenecks with <2% overhead
Download for free and get started troubleshooting in minutes.
http://p.sf.net/sfu/appdyn_d2d_ap1
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
