Thank you for your fast reply. I remember now, this is update.9! I was
getting an error like this one (
http://archive.ambermd.org/201610/0212.html)
when I was updating before installation and couldn't solve it. Reading
through update 4 and 9 description at the time (way before my need for
nscu!), I decided to continue without. I will use Amber14 for this
particular run now but I need to fix the problem for future runs, update
and recompile. I would greatly appreciate if you have any suggestion on how
to fix this update issue.
Sincerely yours,
Sam
On Thu, Apr 13, 2017 at 11:40 AM, Hannes Loeffler <
Hannes.Loeffler.stfc.ac.uk> wrote:
> On Thu, 13 Apr 2017 11:29:59 -0400
> Samaneh Ghassabi Kondalaji <saghassabikondalaji.mix.wvu.edu> wrote:
>
> > Dear Amber Users and Developers
> > I am trying to perform a QMMM SMD simulation to monitor a PT
> > reaction. I equilibrated my system and obtained replicates, However
> > when I subject the replicates to SMD using the fallowing parameters
> > and sander.MPI, it seems like sander is not reading the ncsu section
> > and the variables.
>
> I suppose you have applied the recent updates to AmberTools. The code
> (now called NFE) has been changed to read all inputs through
> namelists. See nfe.pdf on http://ambermd.org/bugfixesat.html .
>
>
> Cheers,
> Hannes.
>
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>
--
*Samaneh ghassabi kondalaji*
*PhD student in Chemistry*
*555 CRL, Chemistry department*
*West Virginia University *
*Morgantown, USA*
*E-mail: **saghassabikondalaji.mix.wvu.edu*
<saghassabikondalaji.mix.wvu.edu>
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Received on Thu Apr 13 2017 - 09:30:02 PDT
