[gmx-users] Energy minimisation

[JMandumpal]

Dear Justin,

I made some changes in my .mdp file, but the result is same.

My box size, as mentioned in the previous mail, is 20.1 A. The cut off I used is 8 angstrom.

I attach the input file here. 
**************************************

cpp            = /lib/cpp
define         = -DPOSRES-DFLEX_SPC
constraints    =  none
morse          =  no
integrator     = steep
nsteps         = 2000
; Energy minimizing
emtol          = 100
emstep         = 0.00001
nstcomm        = 1
ns_type        = grid
rlist          = 0.8
coulumbtype    = pme
rcoulomb       = 0.8
vdw-type       = cut-off
rvdw           = 0.8
nstenergy      = 10
Tcoupl         = no
Pcoupl         = no
gen_vel        = no
*************************************************

And the output message is :

---------------------------------------------------------------------------
creating statusfile for 1 node...
 
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#
checking input for internal consistency...
calling /lib/cpp...
processing topology...
Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 332520 of the 332520 1-4 parameter combinations
Excluding 2 bonded neighbours for SOL 258
NOTE:
  System has non-zero total charge: -2.580000e-01
 
processing coordinates...
double-checking input for internal consistency...
ERROR: The cut-off length is longer than half the shortest box vector or longer than the smallest box diagonal element. Increase the box size or decrease rlist. 
-------------------------------------------------------
Program grompp, VERSION 3.3.2
Source code file: grompp.c, line: 1111
 
Fatal error:
There were 1 error(s) processing your input
-------------------------------------------------------
 
"Stop Drinking My Beer !" (The Amps)
 ----------------------------------------------------------------------


HOW CAN I SETTLE THIS ISSUE?


REGARDS
JESTIN
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