mdsim — An execution thread of a simulation
mdsim ::= (particlesets?, particlelayout?, potential?, ensemble?, record*, loop*)
The mdsim element holds information about a MD simulation.
Initialize the particle set, Hamiltonian and propagator to perform MD simulation.
The following elements occur in simulation: particlesets, particlelayout, potential, ensemble, record, loop
None
The mdsim element forms a unit of a MD simulation. Within a mdsim element, the potential and ensemble are uniquely defined and they operate on a particle set. The simulation element can contain a number of mdsim elements with different potentials and ensembles.
This example shows to how to calculate the total energy and atomic forces using MEAM potential. The particlesets is assumed to exist at a higher level.
<mdsim>
<potential name="MEAM">
<parameter name="file">MEAMPOT.Si</parameter>
</potential>
<ensemble name="static" method="force"/>
<loop blocks="1" steps="1"/>
</mdsim>