# NAMD configuration file for BPTI

# molecular system
structure	bpti.psf

# force field
paratypecharmm	on
parameters	par_all22_prot.inp
exclude		scaled1-4
1-4scaling	1.0

# approximations
switching	on
switchdist	8
cutoff		12
pairlistdist	13.5
margin		0
stepspercycle	20

#integrator
timestep 1.0

#output
outputenergies	10
outputtiming	100
binaryoutput	no
imdon		yes
imdfreq		1
imdport		3111

# molecular system
coordinates	bpti.pdb

#output
outputname	bpti_out
#dcdfreq		1000

#protocol
temperature	0
langevin	on
langevinDamping	10
langevinTemp	300

#script

minimize 200

run 20000