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));
On 5/31/2013 2:02 PM, Pshemak Maslak wrote:
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 *
In other words, it's Joules.
If the charges in the file are in atomic units (multiple of electron
charge) and the distances are measured in angstroms the Jmol calculated
values of electrostatic potential can be converted into kcal/mol by
multiplying by 332.
I think that is what Jmol does with
On Fri, May 31, 2013 at 4:27 PM, Pshemak Maslak p...@chem.psu.edu wrote:
On 5/31/2013 5:04 PM, Robert Hanson wrote:
In other words, it's Joules.
The numbers displayed are NOT in Jules. (it is e^2 (au)/d (angstrom)).
No, of course not. I have no idea what I was referring to there.
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?
When using Spartan, these ranges are set in kcal/mole - i.e. using Spartan to
calculate the MEP.
However, as I mentioned before, because of the seeming inconstancy of charge
units fed to Jmol by various file sources, I wonder if what the Jmol MEP
calculation produces is really a relative
6 matches
Mail list logo
