restart2 script

< <code>
< structure ionized.psf
< coordinates heat_out.coor
< bincoordinates restart2.coor
< binvelocities restart2.vel
< extendedSystem restart2.xsc
< parameters parallh22x.pro
< parameters water+ions.par
< restartname output/restart3
< restartfreq 1000
< binaryrestart yes
< outputEnergies 20
< outputTiming 200
< xstFreq 200
< dcdFreq 200
< wrapWater on
< wrapNearest on
< wrapAll on
< timestep 2
< rigidbonds all
< nonBondedFreq 2
< fullElectFrequency 4
< stepsPerCycle 8
< switching on
< switchDist 10
< cutoff 12
< pairlistdist 13.5
< Pme on
< PmeGridsizeX 128 #grid for fft
< PmeGridsizeY 80 #grid for fft
< PmeGridsizeZ 64 #grid for fft
< exclude scaled1-4
< 1-4scaling 1.0
< langevin on
< langevinDamping 1
< langevinTemp 320
< langevinHydrogen on
< langevinPiston on
< langevinPistonTarget 1.01325
< langevinPistonPeriod 200
< langevinPistonDecay 500
< langevinPistonTemp 320
< useGroupPressure yes
< binaryoutput off
< outputname output/equi_out
< firsttimestep 1824000
< run 1296000
< </code>