- improve ins_m_atoms (merge to general ins_atoms function maybe)
- clean up mdrun
+ - config sanity checks
- introduce/improve fill command (multiple fills)
- check virial calc, where does the - come from?
- angular distribution
- - structfactoranalyze (see nordlund paper)
+ - structurfactoranalyze (see nordlund paper)
- filled atoms need atom attrib?!?!? or aattr pre prerun
- bond_analyze to dump xyz file of atoms
+ - improve diff calc
+
- make it parallel! (mpi/openmp) <- email to ralfu (asap)
* openmp: doch auf verlet listen (pointer problem!)
- cryst simulations: reasonable pctrl?
- even higher temperatures
- tctrl only in outer regions
-- cryst of molten area with cryst area next to it
- only 1 atom per timestep
- EXTENDED C-C cutoff
- different sized SiC prec in Si (4:5! diff temperatures)
-- more interstitial combinations
- melting exps (both, anneal + interface method)
-- characterize interstitials by PCF, then inc temperature
+- interstitials:
+ - more interstitial combinations
+ - characterize interstitials by PCF, then inc temperature
learn
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