;
;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
title               =  Yo
cpp                 =  /usr/bin/cpp
constraints         =  all-bonds
integrator          =  sd
define              =  -DPOSRES
dt                  =  0.002	; ps !
nsteps              =  25000	; total 50 ps.
nstcomm             =  1

; Output frequency and precision for xtc file =
;nstxtcout                = 100
;xtc_precision            = 1000


nstxout             =  2000
nstvout             =  5000
nstfout             =  0
nstlog              =  1000
nstenergy           =  2000
nstlist             =  10
ns_type             =  grid
pbc                 =  xyz
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
coulombtype         =  PME
;fourierspacing      =  0.12

; EWALD/PME/PPPM parameters =
;pme_order                = 4
;ewald_rtol               = 1e-05
;ewald_geometry           = 3d
;epsilon_surface          = 0
optimize_fft             = yes

; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  protein	non-protein
tau_t               =  0.1	0.1
ref_t               =  310	310

; Energy monitoring
energygrps          =  protein  non-protein

; Isotropic pressure coupling is now on
Pcoupl              =  berendsen
Pcoupltype          = isotropic
tau_p               =  0.5
compressibility     =  4.5e-5
ref_p               =  1.0

; Generate velocites is off at 300 K.
gen_vel             =  yes
gen_temp            =  310.0
gen_seed            =  173528

; Free energy control stuff
free-energy              = yes
init-lambda              = 0
delta-lambda             = 0
sc-alpha                 = 0.5
sc-power                 = 1
sc-sigma                 = 0.3
couple-moltype           =
couple-lambda0           = vdw-q
couple-lambda1           = none 
couple-intramol          = no