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<P><FONT SIZE=2>Hello,<BR>
<BR>
I have created my own TFE.itp file for a mixed solvent simulation containing TFE and TIP4P water. To test my TFE file I put one TFE molecule in a box of solvent and and tried to minimize it using the following parameters:<BR>
<BR>
<BR>
define = -DPOSRES<BR>
cpp = /lib/cpp<BR>
;constraints = all-bonds<BR>
integrator = steep<BR>
nsteps = 2000<BR>
;<BR>
; Energy minimizing stuff<BR>
;<BR>
emtol = 0.05<BR>
emstep = 0.01<BR>
nstcgsteep = 1000<BR>
nstcomm = 1<BR>
ns_type = grid<BR>
;deltagrid = 2<BR>
rlist = 1.4<BR>
rcoulomb = 1.4<BR>
rvdw = 1.4<BR>
Tcoupl = no<BR>
Pcoupl = no<BR>
gen_vel = no<BR>
lincs_iter = 4 <BR>
<BR>
<BR>
Unfortunately my run ends in error with the following message:<BR>
<BR>
------------------------------------------------------<BR>
Program mdrun, VERSION 3.3.1<BR>
Source code file: nsgrid.c, line: 226<BR>
<BR>
Range checking error:<BR>
Explanation: During neighborsearching, we assign each particle to a grid<BR>
based on its coordinates. If your system contains collisions or parameter<BR>
errors that give particles very high velocities you might end up with some<BR>
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot<BR>
put these on a grid, so this is usually where we detect those errors.<BR>
Make sure your system is properly energy-minimized and that the potential<BR>
energy seems reasonable before trying again.<BR>
<BR>
Variable ci has value -2147483648. It should have been within [ 0 .. 512 ]<BR>
Please report this to the mailing list (gmx-users@gromacs.org)<BR>
-------------------------------------------------------<BR>
<BR>
<BR>
Can you tell me what I can do to solve this problem? <BR>
<BR>
Thank youin advance,<BR>
<BR>
Michael Owen</FONT>
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