Re: [AMBER] The unperturbed charge of the unit is not integral": really nothing to care about?

From: David A Case <david.case.rutgers.edu>
Date: Thu, 22 Feb 2018 12:33:36 -0500

On Thu, Feb 22, 2018, Nikolay N. Kuzmich wrote:
>
> thank you for the advice, but this doesn't seem to work for AmberTools15.
> (Currentl I use Amber14 and AmberTools 15)

> P.S. Can AmberTools 17 be used together with Amber14?

Yes: install AmberTools17 in an directory tree headed by "amber16", and point
your AMBERHOME environment variable there. When you need to run pmemd,
explicitly use .../amber14/bin/pmemd as the executable name.

> I do have plans to acquire Amber18 which will be released in a couple of
> months (am I right?) so it hardly makes sense to buy Amber16 now.

There is nothing to buy: AmberTools17 has no license fee. And there is no
simple way to avoid using AmberTools17 to get the OHE residue to work
correctly.

[Finally, just an aside: people who purchase Amber16 now are eligible for
a free upgrade when Amber18 is released.]

...dac


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Received on Thu Feb 22 2018 - 10:00:03 PST
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