[gmx-users] Problem in setting rlist, rcoulomb

nur avneet nuravneet at yahoo.co.in
Fri Nov 10 10:42:19 CET 2006

When I set the  *.mdp file as follows: 
  ; 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
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