structure        ../scr/XXXINP.xplor.psf
parameters      ../lib/torben_prot27_lipid32.prm
coordinates     ../scr/XXXINP.solv.pdb  

source abf/abf.tcl
abf coordinate dummy
abf restraintlist {
dist1  {dist {l 176 og} {l 44 ne2} 2.7 2.5}
}


timestep        1.0
temperature     10
seed            58

paraTypeCharmm  on
switching       on
switchdist      9.0    
cutoff          11.0  
pairlistdist    13.0  
pairlistspercycle  2  
stepspercycle   20  
splitpatch      hydrogen

#fullElectFrequency  4 
#rigid is all, we can evaluate elec each 4fs (default=1)  
#nonbondedFreq   2  
# how often short-range-Nb-int should be calculated, the value here allow triple timestepping.
#MTSAlgorithm    verletI
#longSplitting   c1 
# method to split elec forces between short and long range potentials eg SHIFT 

exclude         scaled1-4 
# exclude the 1-3 pair from Nbonded interaction and modify 1,4 by scaling
1-4scaling      1.0  
# default value  

outputEnergies  20
outputpressure  20
outputTiming    20
outputName      ../scr/XXXINP.heat_10k
binaryoutput    no
#restartname     ../scr/
restartfreq     100

#DCDfile 	../output/heat_pr3_substrate_16_10K.dcd 
#DCDfreq         100

cellbasisvector1    XXXX.  0  0   
cellbasisvector2     0   XXXY.  0   
cellbasisvector3     0  0    XXXZ.
cellOrigin         XXXORIGX XXXORIGY XXXORIGZ    

PME            on         
PMETolerance   10e-6
PMEInterpOrder 4    
# order of interpolation (value+1)
PMEGridSizeX  XXXPMEX
PMEGridSizeY  XXXPMEY
PMEGridSizeZ  XXXPMEZ

langevin        on
langevinTemp    10   
# temp that will be mainTained throught the addition of friction and random forces
langevinDamping 10
#@damp 
#coupling coeff to be applied to atoms affected by langevin 
# it is the freq of modifying the temP per picosec # to be set to 1 for EQUIL and PROD 
# langevinHydrogen off ! turn off langevin dynamics for hydrogen atoms if langevinDamp is on 


LangevinPiston  on          
# Pressure control
LangevinPistonTarget    1
LangevinPistonPeriod    75
LangevinPistonDecay     25
LangevinPistonTemp      10
StrainRate      0. 0. 0.
rigidbonds      water  
# all H belonging to water O--H bonds Are Shaked 
useGroupPressure yes


reassignfreq              10 
# Number of Timesteps between temp reassignement
reassigntemp              10    
# temp to wich velocities are reassigned every "ReassignFreq" timesteps
reassignincr              0 
# after each Reassign can add this value ...for annealing...or cooling prot
# reassignHold              # Final temp for reassignement only with A "Reassingincr"

minimize 3000
run 2000