timestep 1.0  # fs
# initial config
coordinates MoS2.pdb
temperature 300K
outputname out
# force field params
structure MoS2.psf
parameters MoS2.prm
paraTypeCharmm on
vdwGeometricSigma no
LJcorrection no
exclude scaled1-4
1-4scaling 1.0
switching off
cutoff 100 # A. actually no cutoff
pairlistdist 100
run 20