Hello,
Thank you for the fast reply. I am sadly having issues updating my amber14 bin directory to include pbsa.MPI. I am following tutorials and am not having luck, ever so sadly. I feel that this should be a quick update. Thank you again.
Christina
----- Original Message -----
From: "Jason Swails" <jason.swails.gmail.com>
To: "AMBER Mailing List" <amber.ambermd.org>
Sent: Tuesday, September 29, 2015 1:07:47 AM
Subject: Re: [AMBER] Updates for PBSA energy calculations
On Mon, Sep 28, 2015 at 7:17 PM, Christina Berti <cberti.purdue.edu> wrote:
> Hello,
>
> To my knowledge, neither sander.MPI nor pmemd.MPI are implementable when
> performing PBSA energy calculations in sander. I was wondering if users
> should expect an update in the near future. Thank you.
>
No. pmemd has never (and likely will never) support PBSA. sander only
links to the serial versions of PBSA and I know of no plan to extend this
to the parallel version.
If you want to run parallel PB calculations, check out the pbsa.MPI
executable. MMPBSA.py.MPI can also parallelize MM/PBSA calculations.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Sep 30 2015 - 09:00:04 PDT
