From: Pshemak M. <pm...@ch...> - 2013-05-31 18:03:10
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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...@ch... > <mailto:pm...@ch...>> 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 > Jmo...@li... > <mailto:Jmo...@li...> > 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 > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users |