;
;	MD-simulation of 2:1:1 DSPC: SM: CHOL system 256 Lipids
;	with Berensen
;	9.5.2007 Samuli Ollila
;	Input file
;
title               =  SDPC:SM:CHOL raft
cpp                 =  /lib/cpp

constraints         =  all-bonds
integrator          =  md
dt                  =  0.004	   ; ps !
cutoff-scheme       =  group
nsteps              =  30000000     ;
nstcomm             =  300
nstxout             =  5000      ;10 ps
nstvout             =  5000     ;10 ps   
nstfout             =  5000
nstlog              =  250       ;0.5ps 
nstenergy           =  300       ;0.5ps 
nstlist             =  10
ns_type             =  grid
coulombtype         =  PME
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
optimize_fft        =  yes
; nose-hoover temperature coupling is on in two groups
Tcoupl              =  v-rescale
tc-grps             =  DPPC   Water_and_ions 
tau_t               =  0.1  0.1 
ref_t               =  323  323 
; Energy monitoring
energygrps	    =  DPPC Water_and_ions 
; Parinello-Rahman pressure coupling is on in two groups
Pcoupl              =  Parrinello-Rahman
Pcoupltype          =  semiisotropic
tau_p               =  1.0          1.0    
compressibility     =  4.5e-5     4.5e-5 
ref_p               =  1.0          1.0 
; Generate velocites is on at 300 K.
gen_vel             =  no
gen_temp            =  323.0
gen_seed            =  173529
lincs_iter = 2