title                    = my_mdp_file
cpp                      = /usr/bin/cpp -traditional
include                  = 
define                   = -DFLEXIBLE -DPOSRES


integrator               = steep
tinit                    = 0
dt                       = 0.001
init_step                = 0
nsteps                   = 200
comm-mode                = Linear
nstcomm                  = 1
comm_grps                = system
cutoff-scheme            = Group

emtol                    = 1.0
emstep                   = 0.0001

nstxout                  = 10
nstvout                  = 10000
nstfout                  = 10000
; Checkpointing helps you continue after crashes
nstcheckpoint            = 1000
nstlog                   = 1000
nstenergy                = 1
nstxtcout                = 1
xtc-precision            = 1000
xtc_grps                 = 

nstlist                  = 10
ns_type                  = grid
pbc                      = xyz
rlist                    = 1.0
domain-decomposition     = no

coulombtype              = PME
rcoulomb-switch          = 0
rcoulomb                 = 1
epsilon_r                = 1
epsilon_rf               = 1

vdwtype                  = Cut-off
rvdw-switch              = 0.
rvdw                     = 1.6
DispCorr                 = No

fourierspacing           = 0.125
fourier_nx               = 0
fourier_ny               = 0
fourier_nz               = 0
pme_order                = 4
ewald_rtol               = 1e-05
ewald_geometry           = 3d
epsilon_surface          = 0
optimize_fft             = no

tcoupl                   = Berendsen
tc-grps                  = DNA SOL
ref-t                    = 300 300
tau-t                    = 0.1 0.1
Pcoupl                   = Berendsen
Pcoupltype               = Isotropic
tau-p                    = 1
compressibility          = 4.5e-05
ref-p                    = 1

QMMM                     = no
QMMM-grps                = 
QMmethod                 = 
QMMMscheme               = normal
QMbasis                  = 
QMcharge                 = 
QMmult                   = 
SH                       = 
CASorbitals              = 
CASelectrons             = 
SAon                     = 
SAoff                    = 
SAsteps                  = 
MMChargeScaleFactor      = 1
bOPT                     = 
bTS                      = 

gen_vel                  = yes
gen_temp                 = 300
gen_seed                 = 18111976

constraints              = none
constraint_algorithm     = LINCS
unconstrained_start      = yes
Shake-SOR                = no
shake_tol                = 0.0001
lincs_order              = 4
lincs-iter               = 1
lincs_warnangle          = 30
morse                    = no