Re: [AMBER] why not free QM software?

From: Charles-Alexandre Mattelaer <>
Date: Sat, 15 Sep 2018 16:47:41 +0200

Dear Albert

You can use MDGX for conformational sampling and writing ORCA input files
and parameter fitting, if that is what you're looking for. (See also the
MDGX tutorial)

Otherwise, like I did, you can perform your own QM calculations with ORCA
(for example an ASE-ORCA combination to calculate a minimal energy path)
and use the command line to write the xyz output files to readable
coordinate files and use those coordinates and the corresponding QM energy
for Paramfit.

Normally for QM/MM there should already be support for ORCA. (I've seen
other users use it.)

Hope this helps and kind regards

Charles-Alexandre Mattelaer

Op za 15 sep. 2018 16:42 schreef Albert <>:

> Dear,
> I noticed that Amber always uses the commercial Gaussian software as the
> QM engine which is not accessible by many financially poor users. On the
> other hand there are plenty of excellent free QM tools such as ORCA,
> PSI4 and many others.
> I am just wondering, wouldn't it be good if Amber could also provide
> supports for these free QM tools? eg: providing a tutorial for
> ORCA/PSI4... in the Paramfit tutorial.
> regards
> Albert
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Received on Sat Sep 15 2018 - 08:00:03 PDT
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