paratypeCharmm  on   # 1 ns for 4000 record
parameters  x.prm
 
structure              x.psf
coordinates            x_.pdb
outputName             x_out
 
set temperature    300
#temperature $temperature
 
# continuing a run
set inputname x_restart
binCoordinates $inputname.coor
binVelocities $inputname.vel
extendedSystem $inputname.xsc
 
firsttimestep      1012500  # last step of previous run
 
# Integrator Parameters
timestep            1 # same value with previous conf file
nonbondedFreq       1
fullElectFrequency  5
stepspercycle       10
rigidBonds          water
 
 
 
# Force-Field Parameters
exclude           scaled1-4
1-4scaling  0.8333333
cutoff          23
switching       on
switchdist      21
pairlistdist    28
 
 
 
# Constant Temperature Control nvt
langevin            on   
langevinDamping     5    
langevinTemp        $temperature
langevinHydrogen    off   
 
 
#--- PBC
 
 
cellBasisVector1  45. 0.0  0.0
cellBasisVector2  0.0  45.  0.0
cellBasisVector3  0.0  0.0  90.
 
#--- PME
 
dielectric      1
PME             on
PMEGridSizeX    50
PMEGridSizeY    50
PMEGridSizeZ    90
 
 
#--- Output & Restart
 
binaryoutput    no
 
binaryrestart   yes
 
restartname     x_outrestart
DCDfile         x_out.dcd
 
 
restartfreq        250
dcdfreq            250
xstFreq            250
outputEnergies     250
forceDCDfreq       250
outputPressure     250
outputtiming       250
 
 
run 2012500