set outName	        [file rootname [file tail [info script]]]


# MD SETUP

timestep                1.0
numSteps                2500000


# INPUT

structure               solvate.psf 
parameters              ../common/par_all22_prot.inp
paraTypeCharmm          on

coordinates             minsolv_0.coor
velocities              minsolv_0.vel 


# OUTPUT

outputenergies          5000
outputtiming            5000
restartfreq             5000

binaryoutput            no
binaryrestart           yes

outputname              [format "%so" $outName]
restartname             $outName


# DCD

DCDfile                 $outName.dcd
DCDfreq                 5000
DCDUnitCell             yes


# PBC

cellbasisvector1        24.00  0.00   0.00 
cellbasisvector2         0.00 24.00   0.00 
cellbasisvector3         0.00  0.00  24.00


# PME

PME                     yes
PMETolerance            10e-6
PMEInterpOrder          4

PMEGridSpacing          1.0


# WRAP ATOMS FOR OUTPUT

wrapAll                 on


# CONSTANT-T

langevin                on
langevinTemp            300.0
langevinDamping         1.0


# CONSTANT-P
# This is a constant-V simulation

LangevinPiston          off


# SPACE PARTITIONING

splitpatch              hydrogen
hgroupcutoff            2.8
stepspercycle           20
margin                  1.0


# CUT-OFFS

switching               on
switchdist               9.0
cutoff                  11.0
pairlistdist            13.0


# RESPA 

fullElectFrequency      4
nonbondedFreq           2


# 1-4 NON-BONDED

exclude                 scaled1-4
1-4scaling              1.0


# COM

commotion               no
zeroMomentum            yes


# SHAKE

rigidbonds              water


# ABF

colvars	                on
colvarsConfig           colvarsBmeta.in