title                    = SMP-msv-03 
cpp                      = /usr/bin/cpp -traditional
integrator               = md

nsteps                   = 10000000 ; 10,000,000 steps => 20 ns 
nstlist                  = 10
dt                       = 0.002
constraints              = hbonds
constraint-algorithm     = shake 
ns_type                  = grid

coulombtype              = reaction-field
epsilon_r=1
epsilon_rf=78
rcoulomb=0.8
rlist=0.7

vdwtype=switch
rvdw_switch=0.7
rvdw=0.8

tcoupl                   = nose-hoover 
tc_grps                  = protein sol 
tau_t                    = 0.5 0.5
ref_t                    = 300 300  
energygrps=protein sol

comm_grps=protein sol 
comm_mode=linear
nstcomm=10

gen_vel=yes
gen_temp=300
gen_seed=-1

; Output frequency for energies to log file and energy file =
nstlog                   = 25000 ; every 50 ps
nstenergy                = 25000
nstxout                  = 0
nstvout                  = 0
nstxtcout                = 25000
xtc-precision            = 1000
gen_seed = 10068