#input
paraTypeCharmm      off
amber yes
parmfile ../build/complex.top
readexclusions no
#unchanging information
# Force-Field Parameters
exclude             scaled1-4
1-4scaling          1.0
cutoff              12.
switching           on
switchdist          10.
pairlistdist        13.5
# Integrator Parameters
timestep            2.0  ;# 2fs/step
rigidBonds          all  ;# needed for 2fs steps
rigidtolerance      0.00001
rigidIterations     100
nonbondedFreq       1
fullElectFrequency  2
stepspercycle       10
wrapWater           on
wrapAll             on
#output
outputEnergies      50
outputPressure      50
################################################################################
#protocol specific information
cellBasisVector1	81.929  0.000  0.000
cellBasisVector2	 0.000 90.552  0.000
cellBasisVector3	 0.000  0.000 81.795
cellOrigin	 0.000  0.000  0.000
PME                 yes
PMEGridSizeX        81
PMEGridSizeY        90
PMEGridSizeZ        81
coordinates  ../build/complex.pdb
constraints  on
consexp  2
consref  ../build/complex.pdb ;#need all positions
conskfile  ../constraint/f4.pdb
conskcol  B
set temperature  50
temperature $temperature
binaryoutput  no
outputName  ../equilibration/eq0
minimize 2000