Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~golikov_v/md/pr.mdp Дата изменения: Fri May 27 10:20:46 2011 Дата индексирования: Tue Oct 2 06:23:27 2012 Кодировка:

title = MD
cpp = /lib/cpp
constraints = all-bonds
integrator = md
dt = 0.001 ; ps !
nsteps = 10000 ; total 1.0 ps.
nstcomm = 1
nstxout = 5000
nstvout = 15000
nstxtcout = 5000
;xtc-grps = System
nstfout = 0
nstlog = 1000
nstenergy = 10000
nstlist = 10
ns_type = grid
coulombtype = pme
rlist = 1.0
rcoulomb = 1.0
rvdw = 1.0
; Berendsen temperature coupling is on in two groups
Tcoupl = Berendsen
tau_t = 0.1 0.1 ; 0.1 0.1
tc-grps = DPPC SOL ; Na Cl
ref_t = 300 300 ;300 300
; Pressure coupling is not on
Pcoupl = no ;Berendsen
Pcoupltype = anisotropic
tau_p = 5
compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0
ref_p = 1.0 1.0 1.0 1.0 1.0 1.0
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529