Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~golovin/bilayer/em.mdp Дата изменения: Sat Mar 21 13:42:59 2015 Дата индексирования: Sun Apr 10 07:24:25 2016 Кодировка:

title = d_helix ; it is title!
cpp = /lib/cpp ; my preprocessor
define = -DFLEX_SPC ;
constraints = none ; no constraints
integrator = steep ; steepest descent algoritm for energy minimization
dt = 0.001 ; ps ! ;time step for integration
nstxout = 500
nstenergy = 500
nsteps = 1000000 ; maximum number of steps to integrate

; Neighbor searchering
nstlist = 1 ; frequency to update the neighbor list
ns_type = grid ;
rlist = 0.35 ; cut-off distanse for the short-range neighbor list
rcoulomb = 0.35 ; distanse for the Coulomb cut-off
rvdw = 0.35 ; distanse for the LJ or Bcukingham cut-off
;
; Energy minimizing stuff
;
emtol = 1 ; minimization is converget when the max. force is
; smaller then this value
emstep = 0.02 ; initial step size