Hello,
On Fri, Feb 12, 2010 at 1:07 PM, Giuseppe De Marco
<G.De-Marco.sussex.ac.uk> wrote:
> Dear Amber users,
>
> I would like to use plumed with the parallel version of sander.
PLUMED is not part of the amber developers, and the source code they
release includes patches of source code files in each of their
supported applications (gromacs, namd, sander, and dlpoly), where they
insert their own subroutines and functions, etc.
> According to the plumed manual only the serial version is supported.
They would know better than anyone here.
>
> Does anyone have any experience with plumed and knows if is there any way to use it with sander.MPI.
You can try compiling sander.MPI after applying the PLUMED patches.
If it compiles successfully, it may work (though of course you should
compare results using this version of sander.MPI to the patched serial
version of sander that PLUMED says works and check that you get the
same results). I would not be surprised if there is an error message
that pops up when you try to do this saying it's not supported, but
it's the only way you'll find out for sure I suppose.
That's the best advice I can give, good luck!
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Feb 12 2010 - 15:30:03 PST
