On Fri, Mar 22, 2013 at 4:05 PM, Mark Healey <mahealey.ualberta.ca> wrote:
> Hi All,
>
> I'm trying to run an RXSGLD simulation in amber 12 and I've been getting an
> error that I can't figure out. I was hoping someone here might be able to
> give me an idea what I'm doing wrong. At the end of this message, I've
> also included the groupfile, mdin, and command line used in attempting the
> simulations.
>
This is pretty new functionality, and I think only the method developer has
used it so far. I'm quite familiar with most of the REMD code (basically
all of it except this stuff), so I can't say definitively why this is
happening.
My suggestions:
1) compare your input with the input in $AMBERHOME/test/rxsgld_4rep/ -- see
if you can find out what is different between your files and the examples
in that directory.
2) Recompile Amber 12 setting AMBERBUILDFLAGS to -DDISABLE_NCSU.
./configure -mpi <compiler>
export AMBERBUILDFLAGS="-DDISABLE_NCSU"
make install
Note, this flag will remove all of the NCSU codes.
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Mar 22 2013 - 16:00:03 PDT
