; Steepest escent in vacuo
; hyb2a
;
; Input File
;
cpp = /usr/bin/cpp
constraints = none
integrator = steep
nsteps = 500
;
; Energy minimising stuff
;
emtol = 1000
emstep = 0.01
nstcomm = 1
ns_type = grid
morse = no
coulombtype = Shift
vdw_type = Shift
rlist = 1.4
rcoulomb = 1.2
rvdw = 1.2
rcoulomb_switch = 1.1
epsilon_r = 6.0
Tcoupl = no
Pcoupl = no
gen_vel = no
for my run...the terminal gives an error as:
"the cut off length is longer then half the shortest box vector or longer then the smallest box diagonal element. Increase the box size or decrease the rlist."
What does this error mean..as i have not added any box yet.
then i change the rlist to 0.3, & rcoulomb & rvdw to 0.2 and rcoulomb_switch & rvdw_switch to 0.1 . The error gets removed..but for trying other values for these parametrs in between these and the initial values given in the mdp file above, the error reappears.
Please tell the significance of all these parameter changes and ..the right path to follow
Regards
nur
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