From: Robert H. <ha...@st...> - 2013-05-30 13:23:03
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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 <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... > 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 |