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charmm.built WARNING - Failed/poorly guessed coordinates can cause simulations to crash since failed atoms are all positioned on (0,0,0). #52

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giadefa opened this issue Jun 8, 2016 · 2 comments

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@giadefa
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giadefa commented Jun 8, 2016

This is kind of wrong, because it is saying that even when there are no [0,0,0] coordinates.
On the other hands it should be make it very clear that it is likely wrong to have it. Like SEVERE WARNING

@giadefa giadefa added the bug:low label Jun 8, 2016
@giadefa giadefa added this to the v1.2.0 milestone Jun 8, 2016
@j3mdamas
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j3mdamas commented Jun 8, 2016

This warning still puzzles me. I've had it, and simulations did not crash.

On Wed, Jun 8, 2016 at 12:25 PM, giadefa notifications@github.com wrote:

This is kind of wrong, because it is saying that even when there are no
[0,0,0] coordinates.
On the other hands it should be make it very clear that it is likely wrong
to have it. Like SEVERE WARNING


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#52, or mute the thread
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@stefdoerr
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Removed useless warning.
Added severe warning when atoms are actually at 0,0,0

On Wed, Jun 8, 2016 at 12:28 PM, João M. Damas notifications@github.com
wrote:

This warning still puzzles me. I've had it, and simulations did not crash.

On Wed, Jun 8, 2016 at 12:25 PM, giadefa notifications@github.com wrote:

This is kind of wrong, because it is saying that even when there are no
[0,0,0] coordinates.
On the other hands it should be make it very clear that it is likely
wrong
to have it. Like SEVERE WARNING


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#52, or mute the thread
<
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.


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3 participants