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 * 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
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 Spartan files.
PM
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