#############################################################
## ADJUSTABLE PARAMETERS                                   ##
#############################################################
structure          stmv.psf
coordinates        stmv.pdb


#############################################################
## SIMULATION PARAMETERS                                   ##
#############################################################

# Input
paraTypeCharmm	    on
parameters          par_all27_prot_na.inp
temperature         298


# Force-Field Parameters
exclude             scaled1-4
1-4scaling          1.0
cutoff              12.
switching           on
switchdist          10.
pairlistdist        13.5


# Integrator Parameters
timestep            1.0
nonbondedFreq       1
fullElectFrequency  4  
stepspercycle       20


# Constant Temperature Control
langevin            on    ;# do langevin dynamics
langevinDamping     5     ;# damping coefficient (gamma) of 5/ps
langevinTemp        298
langevinHydrogen    off    ;# don't couple langevin bath to hydrogens


# Constant Pressure Control (variable volume)
useGroupPressure      yes ;# needed for rigidBonds
useFlexibleCell       no
useConstantArea       no

langevinPiston        on
langevinPistonTarget  1.01325 ;#  in bar -> 1 atm
langevinPistonPeriod  100.
langevinPistonDecay   50.
langevinPistonTemp    298

cellBasisVector1     216.832    0.   0.
cellBasisVector2     0.   216.832    0.
cellBasisVector3     0.    0   216.832
cellOrigin           0.    0.   0. 

PME                  on
PMEGridSizeX         216
PMEGridSizeY         216
PMEGridSizeZ         216

# Output
outputName          /usr/tmp/stmv-output

outputEnergies      20
outputTiming        20

numsteps            500