Dear AMBER users,
I want to perform a normal mode analysis on a protein
ligand complex with ~5000 atoms.
I found several mails in the archive concerning this,
stating that you would need ~2GB of memory for such a
calculation. This amount of RAM was beyond the range of a
PC at that time, but is possible now.
However if I compile nmode with MAXMEMX=350.000.000 in
sizes.h, I get the compiler error:
----------
_nmode_.f:50:
real*8 x (MAXMEMX)
^
Array `x' at (^) is too large to handle
make: *** [nmode.o] Fehler 1
----------
Is it possible to compile nmode in a way that lets it use
some GB of memory?
Can anyone give me a hint if there are any other ways to
perform a normal mode analysis on a protein-ligand complex
and how to do it? (For example something like the treatment
of a reduced complex. I asked about that yesterday.)
Many thanks in advance,
Thomas Steinbrecher
Received on Tue Jul 01 2003 - 09:53:01 PDT
