Statements (26)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:algorithm
|
| gptkbp:alternativeName |
gptkb:PME
|
| gptkbp:category |
computational chemistry
computational physics |
| gptkbp:developedBy |
gptkb:Tom_Darden
gptkb:Darrin_York gptkb:Lee_Pedersen |
| https://www.w3.org/2000/01/rdf-schema#label |
Particle Mesh Ewald
|
| gptkbp:implementedIn |
gptkb:CHARMM
gptkb:NAMD gptkb:GROMACS gptkb:AMBER |
| gptkbp:improves |
computational efficiency
|
| gptkbp:input |
atomic coordinates
partial charges |
| gptkbp:output |
electrostatic forces
electrostatic energy |
| gptkbp:publicationYear |
1993
|
| gptkbp:publishedIn |
gptkb:Journal_of_Chemical_Physics
|
| gptkbp:relatedTo |
gptkb:Ewald_summation
gptkb:Fast_Fourier_Transform |
| gptkbp:scalesAs |
O(N log N)
|
| gptkbp:usedFor |
calculation of long-range electrostatic interactions
|
| gptkbp:usedIn |
molecular dynamics simulations
|
| gptkbp:bfsParent |
gptkb:Ewald_summation
|
| gptkbp:bfsLayer |
5
|