<P>
<BR>
Dear Justin,<BR>
<BR>
I made some changes in my .mdp file, but the result is same.<BR>
<BR>
My box size, as mentioned in the previous mail, is 20.1 A. The cut off I used is 8 angstrom.<BR>
<BR>
I attach the input file here. <BR>
**************************************<BR>
<BR>
cpp = /lib/cpp<BR>
define = -DPOSRES-DFLEX_SPC<BR>
constraints = none<BR>
morse = no<BR>
integrator = steep<BR>
nsteps = 2000<BR>
; Energy minimizing<BR>
emtol = 100<BR>
emstep = 0.00001<BR>
nstcomm = 1<BR>
ns_type = grid<BR>
rlist = 0.8<BR>
coulumbtype = pme<BR>
rcoulomb = 0.8<BR>
vdw-type = cut-off<BR>
rvdw = 0.8<BR>
nstenergy = 10<BR>
Tcoupl = no<BR>
Pcoupl = no<BR>
gen_vel = no<BR>
*************************************************<BR>
<BR>
And the output message is :<BR>
<BR>
---------------------------------------------------------------------------<BR>
creating statusfile for 1 node...<BR>
<BR>
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#<BR>
checking input for internal consistency...<BR>
calling /lib/cpp...<BR>
processing topology...<BR>
Generated 332520 of the 332520 non-bonded parameter combinations<BR>
Generating 1-4 interactions: fudge = 0.5<BR>
Generated 332520 of the 332520 1-4 parameter combinations<BR>
Excluding 2 bonded neighbours for SOL 258<BR>
NOTE:<BR>
System has non-zero total charge: -2.580000e-01<BR>
<BR>
processing coordinates...<BR>
double-checking input for internal consistency...<BR>
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. <BR>
-------------------------------------------------------<BR>
Program grompp, VERSION 3.3.2<BR>
Source code file: grompp.c, line: 1111<BR>
<BR>
Fatal error:<BR>
There were 1 error(s) processing your input<BR>
-------------------------------------------------------<BR>
<BR>
"Stop Drinking My Beer !" (The Amps)<BR>
----------------------------------------------------------------------<BR>
<BR>
<BR>
HOW CAN I SETTLE THIS ISSUE?<BR>
<BR>
<BR>
REGARDS<BR>
JESTIN<BR>
</P>
<br><br>
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