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is there any way of detecting this or similar type of option
incompatibilities by grompp? pbc=full with constraints on passes with
no warning.<br>
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David wrote:
<blockquote cite="mid1102624819.6033.5.camel@h19n2fls34o1123.telia.com"
type="cite">
<pre wrap="">On Thu, 2004-12-09 at 20:20 +0000, Abil Aliev wrote:
</pre>
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<pre wrap="">often i get error message about some unsettled water
atom when using pbc=full. if this is changed to xyz,
things proceed smoothly. once i changed constraints to
hbonds from all-bonds keeping pbc full. this also
helped. But pbc=full with constraints=all-bonds is not
reliable and md may fail even after ~2ns of run. i
gather pbc=full is a relatively new option and has not
been tested fully compared to pbc=xyz??
</pre>
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<pre wrap=""><!---->pbc=full can not be used with constraints.
</pre>
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</pre>
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