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<p class=MsoPlainText>>For reference, the errors actually never occur is
nsgrid.c. However, <o:p></o:p></p>
<p class=MsoPlainText>>when your coordinates become invalid (usually NaN)
for some reason <o:p></o:p></p>
<p class=MsoPlainText>>like horribly bad structure, compiler bug, file IO
error, etc., the <o:p></o:p></p>
<p class=MsoPlainText>>first place we notice is when we try to put them on
the grid to do <o:p></o:p></p>
<p class=MsoPlainText>>neighborsearching.<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Hi<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Thank you all for your valuable inputs, I could manage to
fix the rename issue of "temp.top" to "cpeptide.top".<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Can anyone guide me in finding the clue for the <b>invalid
"ci" range</b> value issue. Probably I am missing out on some
important step. I would require your help in getting this issue resolved. <o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText><b>An Observation:</b> While testing with the “demo”
script, If I’ll pass “10” as runtime parameter (Force Field)
to pdb2gmx (it asks for input), at least the FIRST PASS of “mdrun”
do not show the range check error. But it raises the same range boundary check
error in the 2<sup>nd</sup> pass of “mdrun”<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>>>This error comes up all the time on all OS when
people haven't followed a sufficiently gentle minimization and equilibration
regime<<<o:p></o:p></p>
<p class=MsoPlainText>Sorry to say but I am unaware of terms in molecular
dynamics so any guidance would be appreciated.<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Please let me know your comments/suggestions.<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>----------------------------------------------------------------<o:p></o:p></p>
<p class=MsoPlainText>Platform >
Native Windows 64-bit /AMD Opteron<o:p></o:p></p>
<p class=MsoPlainText>Gromacs >
3.3.1<o:p></o:p></p>
<p class=MsoPlainText>Build Env >
VS 2005<o:p></o:p></p>
<p class=MsoPlainText>OS >
Windows 2003 Server RC2 (SP1)<o:p></o:p></p>
<p class=MsoPlainText>----------------------------------------------------------------<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Thank You;<o:p></o:p></p>
<p class=MsoPlainText>URPradhan At Gmail Dot Com<o:p></o:p></p>
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