[gmx-users] bilayer area gradually increasing!!!!!

ANINDITA GAYEN aninditagayen at yahoo.co.in
Thu May 29 12:28:44 CEST 2008


I have done the topology file corrections according to suggestions by Chris, and succeeded to get out of my bilayer decreasing area prblem. Now there is another problem which is the bilayer is now gradually increaing in area. the box -Z vector is decreasing and the Box-X and Box-Y are increasing. The current area is 61.2A2 after 1.6ns run, but i am afraid of if the bilayer increases more with more simulation.

I wish i could show you the figure but the size is more than 150kb. 

my mdre.mdp file is as, 

title               =  bilayer MD DMPC PURE
cpp                 =  /usr/bin/cpp
constraints         =  all-bonds
constraint_algorithm=  lincs  
lincs_order         =  4 
lincs_warnangle     =  30
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  500000     ; total 1000 ps.
nstcomm             =  1
comm-mode           =  linear
nstxout             =  500
nstvout             =  500
nstfout             =  500
nstenergy           =  100
nstlist             =  5
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
vdwtype             =  Cut-off
rvdw                =  1.2
fourierspacing      =  0.12
fourier_nx          =  0
fourier_ny          =  0
fourier_nz          =  0
coulombtype         =  PME
pme_order           =  4
ewald_rtol          =  1e-5
optimize_fft        =  yes
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tau_t               =  0.1           0.1
tc-grps             =  DMPC          SOL
ref_t               =  300           300
; Pressure coupling is not on
Pcoupl              =  berendsen
tau_p               =  4.0           4.0
compressibility     =  4.5e-5        4.5e-5
ref_p               =  1.0           1.0
pcoupltype          =  semiisotropic
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  173529


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