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Interactions
potfit supports various short and long range effective potentials. These potentials are defined either by tabulated functions or analytic parameters and are read from a potential file. The potentials supported can be found in the table below.
Since the computation of the forces is the most time-critical part of a molecular dynamics simulation, support for each type of interaction has to be enabled explicitly by a compilation option.
Interaction Table
This table shows the current progress of implementing new potential models in potfit.
Interaction | tabulated potentials | analytic potentials |
---|---|---|
Pair Potentials | yes | yes |
EAM | yes | yes |
MEAM | yes1 | no |
ADP | yes2 | yes |
Coulomb | no | yes |
Dipole | no | yes |
1. The modified embedded atom method has been implemented by Sergey Starikov and Vladimir Stegailov from the Joint Institute for High Temperatures RAS in Moscow. This implementation has been greatly improved by Jeremy Nicklas from Ohio State University
2. Angular dependant potentials are available, however they are more or less untested.