Hi all,
I'd like to extend the question. According to
the Amber 12 manual it is possible to perform QM/MM using TeraChem software
(Cuda software). However, developers of the TeraChem ensured me that this not
possible at the moment and probably will be possible in June.
Thus, which programs are available at the
moment for QM/MM calculations?
All the best,
Filip
________________________________
From: Marc van der Kamp <marcvanderkamp.gmail.com>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Monday, April 16, 2012 6:57 PM
Subject: [AMBER] AMBER12 QM/MM: is d-orbital code going to be parallelized?
Dear developers,
An important reason for me to upgrade to AMBER12 was the availability of
MNDO type Hamiltonians with d-orbitals for QM/MM (in particular AM1/d).
Unfortunately, my first test-run with sander.MPI told me:
SANDER BOMB in subroutine sander()
Using d orbitals but the d orbital code is not parallelized.
Please run in serial.
The message is clear, but I'd love to run this in parallel, as QM/MM MD
will take a looong time on a single processor.
Is work underway to parallelize the d orbital code?
If so, that would be great!
And would there be an approximate ETA for this? (e.g. weeks, months or
years from now?)
Many thanks in advance,
Marc
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Received on Mon Apr 16 2012 - 09:30:05 PDT
