;
; Preprocessing
title			= Restrain POPC and SOL
; warnings                = 10
cpp			= /usr/bin/cpp
;must use FLEX_SPC instead of SPCE in order to use Conjugate Gradient
include 		= -I./
;
;
;Run Control
;define                  = -DPOSRES_LIP

integrator		= md
tinit                   = 0.0
dt			= 0.002
nsteps			= 2000000
;
;
;Output Control
nstxout                 = 0
nstvout                 = 0
nstfout                 = 0
nstlog                  = 1000
nstenergy               = 0
nstxtcout               = 1000
;
;
;Neighbor Searching
nstlist			= 5
ns_type			= grid
pbc			= xyz
rlist			= 0.9
;
;
;Electrostatics and VDW
coulombtype		= PME 
rcoulomb                = 0.9
rvdw                    = 1.4
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              = semi-isotropic
tau_p                   = 0.5 0.5 
compressibility         = 4.5e-5 4.5e-5
ref_p                   = 1.01 1.01
;
;
;Velocity Generation
gen_vel			= yes
gen_temp		= 250.00
gen_seed		= 555
;
;

; Bond parameters
continuation	= yes		
constraint_algorithm = lincs	; holonomic constraints 
constraints	= all-bonds	; all bonds (even heavy atom-H bonds) constrained
lincs_iter	= 1		; accuracy of LINCS
lincs_order	= 4		; also related to accuracy