;
; Preprocessing
title			= One MLT in POPC bilayer
cpp			= /usr/bin/cpp
;must use FLEX_SPC instead of SPCE in order to use Conjugate Gradient
include 		= -I./
;
;
;Run Control
integrator		= md
tinit			= 0.0
dt			= 0.002
nsteps			= 20000000
;
;
;Output Control
nstxout                 = 1000
nstvout                 = 500000
nstfout                 = 500000
nstlog                  = 1000
nstenergy               = 500000
;nstxout		= 5000
;nstlog			= 5000
;nstenergy		= 5000
;
;
;Neighbor Searching
nstlist			= 10
ns_type			= grid
pbc			= xyz
rlist			= 1.0
;
;
;Electrostatics and VDW
coulombtype		= PME 
rcoulomb                = 1.0
rvdw                    = 1.0
fourierspacing          = 0.12
pme_order               = 4
ewald_rtol              = 1e-5
optimize_fft            = yes
;
;
;Temperature Coupling
tcoupl                  = nose-hoover
tc_grps                 = System
tau_t                   = 0.5
ref_t                   = 250.00
;
;
;Pressure Coupling
pcoupl                  = parrinello-rahman
pcoupltype              = isotropic
tau_p                   = 0.5
compressibility         = 4.5e-5
ref_p                   = 1.01
;
;
;Velocity Generation
gen_vel			= yes
gen_temp		= 250.00
gen_seed		= 555 
;
;
;Bonds
unconstrained_start     = no
constraints             = all-bonds
constraint_algorithm    = lincs
lincs_order            = 4
;
;
;