On Tue, Apr 12, 2005, Nelson Fonseca wrote:
> "Xin Hu" <hux.mail.rockefeller.edu> escreveu:
> >>Did you compile nmode with double_precision?
> >>maybe its the solution for your problem.
I think people may be getting sidetracked here. The nmode program is always
compiled in double precision (as is all of Amber). You may be thinking about
compiling for 64-bit architectures, to allow very large memory use. But you
should only consider doing this after you are thoroughly familiar with the
operation of these programs on smaller problems. I would guess that most
attempts to do normal mode calculations on systems with more than 10,000
(even 5,000) atoms end up being more frustrating than scientifically
illuminating.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Apr 13 2005 - 16:53:00 PDT
