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Bug #63

eneconv produces NaN

Added by David van der Spoel over 13 years ago. Updated about 13 years ago.

Status:
Closed
Priority:
High
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Eneconv produces NaN values for the running average if the values are zero.
Example: eneconv -f ener.edr -b 20 -e 22 -o new.edr
where in ener.edr there are values that are always 0, like the LJ-14 between
different energy groups that are not in the same molecule.

History

#1 Updated by David van der Spoel about 13 years ago

A division by zero caused this problem and it was removed. An energy file
consisting of a subset of an original now yields the same averages and
fluctations as the original, whether or not there were zero's in certain energy
terms.

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