From: David A Case <>
Date: Thu, 23 Jan 2014 15:22:08 -0500

On Thu, Jan 23, 2014, Jason Swails wrote:

> > I am running few testings for pure_QM_MD_GAUSSIAN_PIMD.
> This may seem a bit complicated, but as this type of simulation is quite
> advanced it is important to understand what is happening behind the
> scenes.

Just to add to Jason's note: be sure you understand how to run PIMD with a
force field, and how to interpret the output, before spending time on the
(much slower) simulations with an external QM program interface. Given the
large number of beads and short time steps required for PIMD, it's not clear
how feasible such a project is, at least with Amber. If you really need QM,
consider running tests with one of the built-in semi-empirical Hamiltonians to
test feasibility first.

...good luck...dac

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Received on Thu Jan 23 2014 - 12:30:02 PST
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