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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Received on Thu Apr 13 2017 - 09:00:03 PDT
