| 18 |
|
close to this value. |
| 19 |
|
|
| 20 |
|
For example, with : |
| 21 |
< |
electrostaticSummationMethod = "shifted_force"; |
| 21 |
> |
cutoffMethod = "shifted_force"; |
| 22 |
|
electrostaticScreeningMethod = "damped"; |
| 23 |
|
cutoffRadius = 28; |
| 24 |
|
dampingAlpha = 0.14159292; |
| 25 |
– |
switchingRadius = 28; |
| 25 |
|
|
| 26 |
< |
The resultant electrostatic potential is: -821667.88 kcal / mol |
| 26 |
> |
The resultant electrostatic potential is: -821667.79 kcal / mol |
| 27 |
|
|
| 28 |
|
To obtain values for the electrostatic potential in OpenMD, we add the |
| 29 |
|
ELECTROSTATIC_POTENTIAL keyword to the end of the statFileFormat: |
| 30 |
|
|
| 31 |
|
statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTROSTATIC_POTENTIAL"; |
| 33 |
– |
|
| 34 |
– |
Note: Converging the Madelung energy often requires quite the use of |
| 35 |
– |
very large cutoff distances (on the order of 28 Angstroms). This can |
| 36 |
– |
result in extremely large neighbor lists, well beyond the size |
| 37 |
– |
normally encountered by OpenMD. If you are interested in Madelung |
| 38 |
– |
energy calculations, you may need to recompile OpenMD after making |
| 39 |
– |
changes to the following parameters in |
| 40 |
– |
|
| 41 |
– |
src/UseTheForce/DarkSide/neighborLists.F90 : |
| 42 |
– |
|
| 43 |
– |
integer, save :: listMultiplier = 200 |
| 44 |
– |
integer, parameter :: maxAllocations = 25 |
| 45 |
– |
|
| 46 |
– |
|
| 47 |
– |
This recompilation should not be required in future versions of OpenMD. |
