Wrong coordinates after "cv reset" in NAMD

Colvars / colvars

Collective variables library for molecular simulation and analysis programs

http://colvars.github.io/

GNU Lesser General Public License v3.0

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Wrong coordinates after "cv reset" in NAMD #120

Closed jhenin closed 7 years ago

jhenin commented 7 years ago

Newly requested atoms after a cv reset command in NAMD seem to give wrong colvar values under some circumstances. This might be due to outdated proxy data, and hence be fixed by 2009985e6ac71ecc0856d83fc13d310290514ce7. Tests are in progress to confirm this.

jhenin commented 7 years ago

Confirmed fixed by 2009985e6ac71ecc0856d83fc13d310290514ce7.

Merged into NAMD on 2017-06-11