; Conjugate gradient with morse potential in vacuo
; User Kerrigan (236)
;
; Input file
;
cpp                      = /usr/bin/cpp
constraints              = none
integrator               = cg
nsteps                   = 3000
;
; Energy minimising stuff
;
emtol                    = 100
emstep                   = 0.01
nstcgsteep               = 1000

nstcomm                  = 1
ns_type                  = grid
morse                    = yes
coulombtype              = Shift
vdw_type                 = Shift
rlist                    = 1.0
rcoulomb                 = 1.2
rvdw                     = 1.2
rcoulomb_switch          = 1.0
rvdw_switch              = 1.0
epsilon_r                = 6.0
Tcoupl                   = no
Pcoupl                   = no
gen_vel                  = no