inputEQ

set numsteps 2500000
set temperature 310
set parameters parameters
set structure design_MD
set constraints constraints
set x 55
set y 52
set z 53

proc calcforces_init {} {
  berendsenpressure  off}
proc calcforces {} {	
  global numsteps
  set step [ getstep ]
  if { $step > 25000 } {
    berendsenpressure  on
  } else {
    berendsenpressure  off}
  if { $step > [expr $numsteps/2] } {


    constraintscaling 0
  } else {
    constraintscaling [expr 1 + $step*(0.1-1)*2/$numsteps]}
}
proc calcforces_endstep { } { }
coordinates  $structure.pdb
structure  $structure.psf
parameters  $parameters
temperature  $temperature
restart  on
restartfreq  5000
outputname  output
xtcfile  output.xtc
xtcfreq  25000
timestep  4
rigidbonds  all
hydrogenscale  4
switching  on
switchdist  7.5
cutoff  9
exclude  scaled1-4
1-4scaling  1.0
langevin  on
langevintemp  $temperature
langevindamping  1
pme  on
pmegridspacing  1.0
fullelectfrequency  2
energyfreq  1000
constraints  on
consref  $constraints.pdb
constraintscaling  1.0
berendsenpressure  off
berendsenpressuretarget  1.01325
berendsenpressurerelaxationtime  800
tclforces  on
minimize  1000
run  $numsteps
celldimension $x $y $z