[gmx-users] Thanks to Giovanna! Now, exploding system . . .
Marc Charendoff
mcharend at sbcglobal.net
Wed Aug 23 03:06:56 CEST 2006
With Giovanna's help I was able to complete a grompp
run on my system. I did, however get a warning:
WARNING 1 [file "topol.top", line 12]:
Bad box in file Complex.GRO
Generated a cubic box 20.000 x 1.445 x 1.830
What does this mean? Line 12 refers to one of my
complex molecules under the [molecule] header in this
.top file.
When I attempt an energy minimization with the
resulting .tpr file I get:
Steepest Descents:
Tolerance (Fmax) = 1.00000e+00
Number of steps = 200
Warning: 1-4 interaction between 1 and 4 at distance
3.024 which is larger than the 1-4 table size 1.000 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your
mdp file
... and the system proceeds to explode. What is this
warning really saying? What specifically do I need to
check, and is the bad box warning contributing to the
1-4 interaction problem?
Guidance Appreciated,
Marc
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