;
;	User spoel (236)
;	Wed Nov  3 17:12:44 1993
;	Input file
;
; cpp                 =  /lib/cpp
; define              =  -DFLEX_SPC
; constraints         =  none
; integrator          =  steep
; nsteps              =  100
;
;	Energy minimizing stuff
;
; emtol               =  2000
; emstep              =  0.01

; nstcomm             =  1
; ns_type             =  grid
; rlist               =  1
; rcoulomb            =  1.0
; rvdw                =  1.0
; Tcoupl              =  no
; Pcoupl              =  no
; gen_vel             =  no


title = drg_trp
cpp = /lib/cpp ; location of cpp on SGI
define = -DFLEX_SPC ; Use Ferguson’s Flexible water model [4]
constraints = none
integrator = steep
dt = 0.002 ; ps !
nsteps = 500
nstlist = 10
ns_type = grid
rlist = 0.9
coulombtype = PME ; Use particle-mesh ewald
rcoulomb = 0.9
rvdw = 1.0
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
;;
;; Energy minimizing stuff
;;
emtol = 1000.0
emstep = 0.01