Timestamp:
Sep 11, 2008, 1:28:25 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
1bd619, bb28e0
Parents:
9070650
git-author:
Frederik Heber <heber@…> (09/11/08 13:04:01)
git-committer:
Frederik Heber <heber@…> (09/11/08 13:28:25)
Message:

molecule::MinimiseConstrainedPotential(): Extension of search and bugfix

We set the DistanceIterator to the begin() of DistanceList if we have reached the end, i.e. start anew for searching possible candidates.
Trajectories were not written correctly, due to wrong if condition (step> MDSteps) instead of (steps < MaxStep)

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