# NAMD CONFIGURATION FILE FOR DECALANIN

# protocol params
numsteps	1000

tclForces on
tclForcesScript {
  set nter [addgroup {1 2 3}]
  set cter [addgroup {64 65 66}]
  proc calcforces {} {
    global nter cter
    loadcoords coor
    print nter=$coor($nter), cter=$coor($cter)
    addforce $nter {100. 0. 0.}
    addforce $cter {-100. 0. 0.}
  }
}

# initial config
coordinates	alanin.pdb
temperature	300K
seed		12345

# output params
outputname 	/tmp/alanin
dcdfreq		1
binaryoutput	no

# integrator params
timestep	1.0

# force field params
structure	alanin.psf
parameters	alanin.params
exclude		scaled1-4
1-4scaling	1.0
switching	on
switchdist	8.0
cutoff		12.0
pairlistdist	13.5
margin		0.0
stepspercycle	20