[AMBER] QM/MM metadynamics with external QM code

From: Qinghua Liao <scorpio.liao.gmail.com>
Date: Fri, 26 Jan 2018 10:42:22 +0100


I have performed QM/MM medynamics using Amber16 (AmberTools 17) and
PLUMED 2.3.2 successfully if I use the
built-in semi empirical QM methods (I tried DFTB3 and PM6) for the QM
region. But if I use an external QM code (like ORCA),
then the metadynamics is not working (no output from PLUMED). Then, I am
wondering if this scheme is supported or not. Thanks a lot!

All the best,

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Received on Fri Jan 26 2018 - 02:00:03 PST
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