QM/MM, REFTRAJ, and variable cell

Noam Bernstein no... at bollweevil.gdbg.org
Mon Oct 3 20:52:06 UTC 2011

Is there a particular reason why REFTRAJ with variable cell doesn't work
with QMMM?  The particular error is triggered in force_env_set_cell(),
which doesn't have a code path to handle QM/MM.

Is that (no variable cell), in fact, a general limitation of the QM/MM
implementation in CP2K?


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