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2024-05-19
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2024-05-18
Editing equilibration NAMD script for T40Y
<source> structure ionized.psf coordinates heat_out.coor velocities heat_out.vel extendedSystem heat_out.xsc parameters parallh22x.pro parameters water+ions.par restartname output/restart 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 120000 run 3000000 </source>
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