# PLUMED 
 plumed            on
 plumedfile        plumed.dat

# set system
coordinates    suc_cpep_wat.pdb 
bincoordinates output.0.coor 
binvelocities  output.0.vel 
#
# force field
#
amber           yes
parmfile        suc_cpep_wat.prmtop 
readexclusions  no
exclude         scaled1-4
scnb            2.0
1-4scaling      0.833333
#
# shake
#
rigidBonds all
rigidIterations 300
#
# list
#
switching on
switchdist 8.0
cutoff 12.0
pairlistdist 13.5
stepspercycle 20
pairlistsPerCycle       2
#
# Respa
#
fullElectFrequency       2
nonbondedFreq            1
# integrator
timestep 2.0 
#
#  output
#
outputenergies 1000 
outputname     output.1 
outputtiming   1000 
binaryoutput   yes 
#
# DCD
#
DCDfile        cpep.dcd 
DCDfreq        1000
#
# restart
#
restartname    restart
restartfreq    1000
binaryrestart  yes
#
#PME
#
PME yes
PMEGridSpacing 1.0
PMEInterpOrder 4  
#
# Periodic description
#
cellBasisVector1  35.2793 0.0 0.0 
cellBasisVector2   0.0 35.2793  0.0
cellBasisVector3   0.0    0.0 35.2793 
#
#minimization on
#temperature 300.0
# Constant Temperature Control
langevin            on    
langevinDamping     5     
langevinTemp        277 
#
#script 
numsteps     100
seed         791064882
